Review of the Journal Acta Informatica Medica During Eight Year Period: 2008-2015.

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Masic, Izet; Begic, Edin; Zunic, Lejla

2016-04-01

Acta Informatica Medica is official journal of the Academy for Medical Sciences of Bosnia and Herzegovina (from 2014 Acta Inform Med is published bimonthly). To evaluate journal "Acta Informatica Medica" in 2015 and compare findings to previous years. The study has retrospective and descriptive character, and included the period 2008-2015 (included 36 issues of journal). A total of 83 (average 13,8 articles per journal) articles were published in Acta Informatica Medica during 2015. Analyzing the type of articles, original articles are present in majority during 2015 (68,6%) (by analyzing last eight years, 310 (67,3%) were original). During 2015, 27,7% of articles were related to the applied of Health informatics in field of clinical medicine, 63,8% preclinical medicine and 8,5% to public health. Collaboration rate in 2015 was 0,84. Most often the time required for decision on acceptance of article in 2015 is between 50 and 60 days. Articles came from 16 countries. According to scimagojr.com for 2014, Acta Informatica Medica has SCImago Journal Rank 0,166, while Cites / Doc. (2 years) parameter (widely used as impact index) is 0,70. According to GoogleScholar, h5 index is 11 and h5 median is 19. We analyzed the Acta Informatica Medica by "Publish or Perish" software - H index was 14, g index was 19 and e-index was 10.39. Year after year the highest number of original articles are published. Although the period of revision of articles is acceptable, the period up to two months is certainly not long, the goal is to reduce this period. Although the magazine in mentioned field found its place, although it is indexed in numerous bases, including: PubMed, PubMed Central, SCOPUS, EMBASE, EBSCO, etc. The main goal for next year is that the magazine becomes part of the Web of Science. Imperative is further internationalization of the magazine.

Acta Dermatovenerologica Alpina, Pannonica et Adriatica accepted for coverage in Thomson Reuters' Emerging Sources Citation Index (ESCI).

Science.gov (United States)

Poljak, Mario; Miljković, Jovan; Triglav, Tina

2016-09-01

Acta Dermatovenerologica Alpina, Pannonica et Adriatica (Acta Dermatovenerol APA) is the leading journal in dermatology and sexually transmitted infections in the region. Several important steps were taken during the last 25 years to improve the journal's quality, global visibility, and international impact. After a 1-year trial period, Thomson Reuters recently informed the editorial office that they had accepted Acta Dermatovenerol APA for coverage in Thomson Reuters' new index in the Web of Science Core Collection called the Emerging Sources Citation Index (ESCI). The coverage of Acta Dermatovenerol APA begins with the journal content published online in 2016; that is, from volume 25 onwards.

Advertising in Actas Dermosifiliográficas, 1909-1939.

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Díaz-Díaz, R M

2014-05-01

We review advertisements published in the journal Actas Dermosifiliográficas between 1909 and 1939. Treatments for sexually transmitted diseases were advertised with particular frequency, and they offer a case in point that exemplifies the close relationship between the pharmaceutical industry and medical journals. Copyright © 2012 Elsevier España, S.L. and AEDV. All rights reserved.

Priscilianistas: Actas del I Concilio de Toledo recopiladas por Bartolomé Carranza

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Ruiz de Pablos, Francisco

2001-06-01

Full Text Available In the current article, the author provides some documents which demonstrate that Bartolomé Carranza, (Archbishop from Toledo was the first person who compiled the «Actas from the 1st Council of Toledo», against the theory sustained by Chadwick since 1978.

En el presente artículo el autor aporta documentos que demuestran que Bartolomé Carranza, arzobispo de Toledo, fue el primer recopilador de las Actas del I Concilio de Toledo, en contra de la teoría sostenida por Chadwick desde 1978.

new hormone in the neuro-hypophysis of Rana esculenta L. stimulating the active transport of sodium through the skin

International Nuclear Information System (INIS)

Maetz, J.; Morel, F.; Race, B.

1960-01-01

A test is described for the determination of the activity of hormones and extracts of the neuro-hypophysis in the active transport of sodium through the skin of R. esculenta. This test shows ocytocin to be active in limit concentrations of 0.15 to 1 mU/ml, while vasopressin appears to have practical no activity. The results show that the activity of the extract of rat neuro-hypophysis is exactly accounted for by its ocytocin content. However, extracts of frog neuro-hypophysis show an activity of which only 8 % can be ascribed to ocytocin. Therefore it is assumed that the posterior hypophysis of R. esculenta contains a hormone 'Natriferine', different from ocytocin and vasopressin, and not existent in rat hypophysis. Reprint of a paper published in Biochimica et Biophysica Acta, Vol. 36, 1959 [fr

Assessment of wear facets produced by the ACTA wear machine

DEFF Research Database (Denmark)

Benetti, Ana R; Larsen, Liselotte; Dowling, Adam H

2016-01-01

. The mean wear depth was measured using the traditionally employed 2D and compared with the 3D profilometric (digital) techniques. Data were submitted to analyses of variance, Tukey's post hoc tests and Independent Samples Student's t-tests (where appropriate) at p...OBJECTIVE: To investigate the use of a three-dimensional (3D) digital scanning method in determining the accuracy of the wear performance parameters of resin-based composites (RBCs) determined using a two-dimensional (2D) analogue methodology following in-vitro testing in an Academisch Centrum...... for Tandheelkunde Amsterdam (ACTA) wear machine. METHODS: Specimens compatible with the compartments of the ACTA wear machine specimen wheel (n=10) were prepared from one commercial and four experimental RBCs. The RBC specimens were rotated against an antagonist wheel in a food-like slurry for 220,000 wear cycles...

Elsevier’s CiteScore index values for Acta Dermatovenerologica Alpina, Pannonica et Adriatica: a 2016 update

Science.gov (United States)

Šterbenc, Anja; Oštrbenk, Anja

2017-09-01

Elsevier’s recently launched citation metric CiteScore enables comprehensive, transparent, and current evaluation of a journal’s performance. For an editorial office, insight into a journal’s impact over time is of great value when making important decisions regarding the journal’s future. A 2016 update of CiteScore index values for Acta Dermatovenerologica Alpina, Pannonica et Adri- atica (Acta Dermatovenerol APA) showed a slight decrease in the CiteScore index value from 1.18 in 2015 to 0.96 in 2016. Acta Dermatovenerol APA can still be considered the principal journal in the field of dermatology and sexually transmitted infections in our region, with almost half of the articles published between 2013 and 2015 cited at least once in 2016. Acta Dermatovenerol APA performed well in both categories listed because it ranked 67th out of 121 journals in the category Dermatology (44th percentile) and 175th out of 250 journals in the category Infectious Diseases (30th percentile).

Generation of an efficient artificial promoter of bovine skeletal muscle α-actin gene (ACTA1) through addition of cis-acting element.

Science.gov (United States)

Hu, Qian; Tong, Huili; Zhao, Dandan; Cao, Yunkao; Zhang, Weiwei; Chang, Shuwei; Yang, Yu; Yan, Yunqin

2015-03-01

The promoter of skeletal muscle α-actin gene (ACTA1) is highly muscle specific. The core of the bovine ACTA1 promoter extends from +29 to -233, about 262 base pairs (bp), which is sufficient to activate transcription in bovine muscle satellite cells. In this study, analysis by PCR site-specific mutagenesis showed that the cis-acting element SRE (serum response element binding factor) was processed as a transcriptional activator. In order to enhance the bovine ACTA1 promoter's activity, we used a strategy to modify it. We cloned a fragment containing three SREs from the promoter of ACTA1, and then one or two clones were linked upstream of the core promoter (262 bp) of ACTA1. One and two clones increased the activity of the ACTA1 promoter 3-fold and 10-fold, respectively, and maintained muscle tissue specificity. The modified promoter with two clones could increase the level of ACTA1 mRNA and protein 4-fold and 1.1-fold, respectively. Immunofluorescence results showed that green fluorescence of ACTA1 increased. Additionally, the number of total muscle microfilaments increased. These genetically engineered promoters might be useful for regulating gene expression in muscle cells and improving muscle mass in livestock.

Congenital mydriasis and prune belly syndrome in a child with an ACTA2 mutation.

Science.gov (United States)

Brodsky, Michael C; Turan, Kadriye Erkan; Khanna, Cheryl L; Patton, Alice; Kirmani, Salman

2014-08-01

We report the association of congenital mydriasis with prune belly syndrome and cerebrovascular anomalies in a 9-year-old boy who was found to have an ACTA2 mutation. This case illustrates the spectrum of systemic malformations that are attributable to mutations in ACTA2 and expands the spectrum of cerebrovascular anomalies that are now known to accompany congenital mydriasis. Copyright © 2014 American Association for Pediatric Ophthalmology and Strabismus. Published by Elsevier Inc. All rights reserved.

The death of Alexander the Great | Retief | Acta Theologica

African Journals Online (AJOL)

Acta Theologica. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 26, No 2 (2006) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Download this PDF file. The PDF file you selected should load here if ...

A new framework for Bible translation | Wilt | Acta Theologica

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Acta Theologica. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 22, No 1 (2002) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Download this PDF file. The PDF file you selected should load here if ...

Snake and staff symbolism in healing | Retief | Acta Theologica

African Journals Online (AJOL)

Acta Theologica. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 26, No 2 (2006) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Download this PDF file. The PDF file you selected should load here if ...

Twentieth-century English Bible translations | Naudé | Acta Theologica

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Acta Theologica. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 25, No 2 (2005) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Download this PDF file. The PDF file you selected should load here if ...

Citation analysis of Acta Dermatovenerologica Alpina, Pannonica et Adriatica: 1992-2011.

Science.gov (United States)

Ostrbenk, Anja; Skamperle, Mateja; Poljak, Mario

2012-09-01

Acta Dermatovenerologica Alpina, Pannonica et Adriatica is small regional professional journal that started publishing in 1992. Despite the journal's relatively narrow readership, it has significantly improved its quality and global profile during the last 20 years, as shown in this citation analysis update. Since 1992, 654 bibliographical items have been published. Among these, 545 (83.4%) were considered WoS citable items and 109 (16.6%) WoS noncitable items. Since 2008, 90% of all published items have been considered WoS citable items and received an average of 1.9 citations per item. The predicted Acta Dermatovenerol APA impact factor calculated using data from a Cited Reference search of Thomson Scientific's Web of Science has shown steep and continuous increase since 2006, when the journal acquired full indexing status in Index Medicus/Medline, and has been above 0.5 since 2008.

The language ecology of a new Afrikaans Bible | Ponelis | Acta ...

African Journals Online (AJOL)

Acta Theologica. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 22, No 1 (2002) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Download this PDF file. The PDF file you selected should load here if ...

An α-smooth muscle actin (acta2/αsma zebrafish transgenic line marking vascular mural cells and visceral smooth muscle cells.

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Thomas R Whitesell

Full Text Available Mural cells of the vascular system include vascular smooth muscle cells (SMCs and pericytes whose role is to stabilize and/or provide contractility to blood vessels. One of the earliest markers of mural cell development in vertebrates is α smooth muscle actin (acta2; αsma, which is expressed by pericytes and SMCs. In vivo models of vascular mural cell development in zebrafish are currently lacking, therefore we developed two transgenic zebrafish lines driving expression of GFP or mCherry in acta2-expressing cells. These transgenic fish were used to trace the live development of mural cells in embryonic and larval transgenic zebrafish. acta2:EGFP transgenic animals show expression that largely mirrors native acta2 expression, with early pan-muscle expression starting at 24 hpf in the heart muscle, followed by skeletal and visceral muscle. At 3.5 dpf, expression in the bulbus arteriosus and ventral aorta marks the first expression in vascular smooth muscle. Over the next 10 days of development, the number of acta2:EGFP positive cells and the number of types of blood vessels associated with mural cells increases. Interestingly, the mural cells are not motile and remain in the same position once they express the acta2:EGFP transgene. Taken together, our data suggests that zebrafish mural cells develop relatively late, and have little mobility once they associate with vessels.

Autosomal dominant distal myopathy due to a novel ACTA1 mutation.

Science.gov (United States)

Liewluck, Teerin; Sorenson, Eric J; Walkiewicz, Magdalena A; Rumilla, Kandelaria M; Milone, Margherita

2017-08-01

Mutations in skeletal muscle α-actin 1-encoding gene (ACTA1) cause autosomal dominant or recessive myopathies with marked clinical and pathological heterogeneity. Patients typically develop generalized or limb-girdle pattern of weakness, but recently a family with scapuloperoneal myopathy was reported. We describe a father and 2 children with childhood-to-juvenile onset distal myopathy, carrying a novel dominant ACTA1 variant, c.757G>C (p.Gly253Arg). Father had delayed motor development and developed significant proximal weakness later in life; he was initially misdiagnosed as having spinal muscular atrophy based on electromyographic findings. His children had predominant anterior distal leg and finger extensor involvement. Nemaline rods were abundant on the daughter's biopsy, absent on the father's initial biopsy, and extremely rare on the father's subsequent biopsy a decade later. The father's second biopsy also showed myofibrillar pathology and rare fibers with actin filament aggregates. The present family expands the spectrum of actinopathy to include a distal myopathy. Copyright © 2017 Elsevier B.V. All rights reserved.

“Showing respect” in bible translation | van der Spuy | Acta Theologica

African Journals Online (AJOL)

Acta Theologica. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 30, No 1 (2010) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Download this PDF file. The PDF file you selected should load here if ...

TetR-dependent gene regulation in intracellular Listeria monocytogenes demonstrates the spatiotemporal surface distribution of ActA.

Science.gov (United States)

Schmitter, Sibylle; Fieseler, Lars; Klumpp, Jochen; Bertram, Ralph; Loessner, Martin J

2017-08-01

To enable specific and tightly controlled gene expression both in vitro and during the intracellular lifecycle of the pathogen Listeria monocytogenes, a TetR-dependent genetic induction system was developed. Highest concentration of cytoplasmic TetR and best repression of tetO-controlled genes was obtained by tetR expression from the synthetic promoter Pt 17 . Anhydrotetracycline (ATc) as inducer permitted concentration-dependent, fine-tuned expression of genes under control of the tetO operator and a suitable promoter. The actin-polymerizing ActA protein represents a major virulence factor of L. monocytogenes, required for actin-based motility and cell-to-cell spread in infected host cells. To be able to observe its spatial and temporal distribution on intracellular L. monocytogenes cells, conditional mutants featuring actA placed under TetR control were used to infect PtK2 epithelial cells. Following induction at different time intervals, the subsequent recruitment of actin by L. monocytogenes could be monitored. We found that cells displayed functional ActA after approximately 15 min, while formation of polarized actin tail was complete after 90-120 min. At this point, intracellular motility of the induced mutants was indistinguishable from wild-type bacteria. Interestingly, de novo ActA synthesis in intracellular Listeria also demonstrated the temporal, asymmetric redistribution of the membrane-anchored proteins from the lateral walls toward the cell poles. © 2017 John Wiley & Sons Ltd.

Acta Alexandrinorum: questionamento dos Alexandrinos às praticas imperiais romanas

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Joana Campos Clímaco

2009-12-01

Full Text Available The aim of this article is to illustrate the context of criticism and questioning towards the roman power in a documentation named by its editors as Acta Alexandrinorum. Through the analyses of common themes present in the selected texts, the main idea of is to investigate the initial motivation for the writing of the texts, that were spread as a kind of literary resistance of the Alexandrians towards the Empire in the II and III centuries.

“Bond of love”: The action of the spirit | Williams | Acta Theologica

African Journals Online (AJOL)

Acta Theologica. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 34, No 2 (2014) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Download this PDF file. The PDF file you selected should load here if ...

Coverage of Acta Dermatovenerologica Alpina, Pannonica et Adriatica in Elsevier's CiteScore index: a new tool for measuring the citation impact of academic journals.

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Poljak, Mario

2017-03-01

In December 2016, Elsevier launched a new tool that helps measure the citation impact of academic journals, called the CiteScore index. The CiteScore index values for 2015 confirmed the status of Acta Dermatovenerologica Alpina, Pannonica et Adriatica (Acta Dermatovenerol APA) as the leading journal in dermatology and sexually transmitted infections in the region. Sixty-five articles published in Acta Dermatovenerol APA from 2012 to 2014 received a total of 77 citations in 2015, resulting in a CiteScore index value of 1.18 for the journal. More than half of the articles published from 2012 to 2014 received at least one citation in 2015. Acta Dermatovenerol APA performed well in all three categories listed because it is ranked 384th out of 1,549 journals in the category General Medicine (75th percentile), 53rd out of 122 journals in the category Dermatology (56th percentile), and 142nd out of 246 journals in the category Infectious Diseases (42nd percentile).

Graph-drawing algorithms geometries versus molecular mechanics in fullereness

Science.gov (United States)

Kaufman, M.; Pisanski, T.; Lukman, D.; Borštnik, B.; Graovac, A.

1996-09-01

The algorithms of Kamada-Kawai (KK) and Fruchterman-Reingold (FR) have been recently generalized (Pisanski et al., Croat. Chem. Acta 68 (1995) 283) in order to draw molecular graphs in three-dimensional space. The quality of KK and FR geometries is studied here by comparing them with the molecular mechanics (MM) and the adjacency matrix eigenvectors (AME) algorithm geometries. In order to compare different layouts of the same molecule, an appropriate method has been developed. Its application to a series of experimentally detected fullerenes indicates that the KK, FR and AME algorithms are able to reproduce plausible molecular geometries.

Vergifnis in die gebed van Daniël (Dan. 9:4-19) | O'Kennedy | Acta ...

African Journals Online (AJOL)

Everyone is guilty - the guilt is not placed on a certain person or king (cf. v. 7); (4) Forgiveness is meant for the "international" Israel and not limited to a specific geographical area. Keywords: Ou Testament, Gebed, Vergifnis, Daniel 9: 4-19, Old Testament, Prayer, Forgiveness Acta Theologica Vol.22(1) 2003: 135-149.

Tempus Actas – B 3 em Saúde Coletiva

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Ana Valéria Machado MENDONCA

2015-10-01

Full Text Available Parece que foi ontem, quando lançamos em 2007, o volume 1, número 1 da Revista Tempus Actas em Saúde Coletiva, sob a coordenação da Unidade de Tecnologias da Informação e da Comunicação em Saúde do Núcleo de Estudos em Saúde Pública da Universidade de Brasília. Hoje, passados oito anos, a jovem revista científica, nascida no Centro-Oeste do país, tem ocupado cada vez mais espaços de reconhecimento no Brasil e no mundo, graças ao trabalho hercúleo de sua equipe de colaboradores(as, por sua disciplina e atenção aos novos tempos da comunicação científica que regem as produções de elevado rigor científico.

A profile of the impact of Acta Botanica Brasilica: reflections on how to improve visibility and recognition of a scientific journal Um perfil do impacto da Acta Botanica Brasilica: reflexões acerca de como aumentar a visibilidade e o reconhecimento de um periódico cient��fico

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Fabio Rubio Scarano

2009-06-01

Full Text Available We have estimated the ISI-impact factor of Acta Botanica Brasilica for the past six years, calculated the journal's h-index, calculated the journal's self-citation, examined country and institutions of origin of the papers that cite Acta papers, and examined scope and profile of the most-cited papers published by the journal. Results demonstrated a steep rise in impact factor and citation frequency in 2008, which is most encouraging, but also revealed that the journal is below the level of maturity expected of a 20-year old journal. Visibility of the journal is mostly national although, surprisingly, journal's self-citation of 12% is fairly low. We use Acta as an example to discuss possible strategies to enhance the international visibility of botanical journals that are newcomers to ISI.Este artigo estima o fator de impacto (ISI-Web of Science do periódico Acta Botanica Brasilica para os últimos seis anos, calcula o índice-h do periódico, calcula a sua auto-citação, examina os países e instituições de origem dos artigos que citam artigos da Acta, e examina o escopo e o perfil dos artigos mais citados ao longo da história do periódico. Os resultados demonstraram um aumento substancial no fator de impacto estimado e na freqüência de citação em 2008, o que é muito encorajador, mas também revelaram que o periódico está abaixo do grau de maturidade esperado para um periódico com 20 anos de existência. A visibilidade do periódico é predominantemente nacional embora, surpreendentemente, a auto-citação de 12% seja consideravelmente baixa. A revista é utilizada como exemplo para discutir possíveis estratégias para aumentar a visibilidade internacional de periódicos em botânica recém-indexados no ISI.

Acta Cirúrgica Brasileira. Visibilidade e acessibilidade da produção científica na área da cirurgia experimental

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Población Dinah Aguiar

2001-01-01

Full Text Available A visibilidade da ciência divulgada pela Acta Cirúrgica Brasileira é analisada ao longo da trajetória de 15 anos de publicação ininterrupta, durante a qual foi mantida a periodicidade proposta. Com isto obteve os créditos necessários, para ser selecionada por autores nacionais e estrangeiros que publicaram 116 artigos no primeiro qüinqüênio (1986-1990, 170 no segundo qüinqüênio (1991-1995 e 190 no terceiro qüinqüênio (1996-2000 e também para ser inserida na Base LILACS desde 1987. A partir de maio de 1998 foi credenciada, entre os periódicos brasileiros da área da saúde, para ser incorporada ao Projeto SciELO Brasil. Os indicadores da Base SciELO permitem avaliar a posição da ACTA quanto às características formais de publicação revelando a qualidade científica por meio dos relatórios de uso do "site", acesso aos artigos e às revistas citantes. Análises cienciométricas são realizadas para avaliar a visibilidade e acessibilidade da literatura científica publicada na ACTA.

The ACTA PORT-score for predicting perioperative risk of blood transfusion for adult cardiac surgery.

Science.gov (United States)

Klein, A A; Collier, T; Yeates, J; Miles, L F; Fletcher, S N; Evans, C; Richards, T

2017-09-01

A simple and accurate scoring system to predict risk of transfusion for patients undergoing cardiac surgery is lacking. We identified independent risk factors associated with transfusion by performing univariate analysis, followed by logistic regression. We then simplified the score to an integer-based system and tested it using the area under the receiver operator characteristic (AUC) statistic with a Hosmer-Lemeshow goodness-of-fit test. Finally, the scoring system was applied to the external validation dataset and the same statistical methods applied to test the accuracy of the ACTA-PORT score. Several factors were independently associated with risk of transfusion, including age, sex, body surface area, logistic EuroSCORE, preoperative haemoglobin and creatinine, and type of surgery. In our primary dataset, the score accurately predicted risk of perioperative transfusion in cardiac surgery patients with an AUC of 0.76. The external validation confirmed accuracy of the scoring method with an AUC of 0.84 and good agreement across all scores, with a minor tendency to under-estimate transfusion risk in very high-risk patients. The ACTA-PORT score is a reliable, validated tool for predicting risk of transfusion for patients undergoing cardiac surgery. This and other scores can be used in research studies for risk adjustment when assessing outcomes, and might also be incorporated into a Patient Blood Management programme. © The Author 2017. Published by Oxford University Press on behalf of the British Journal of Anaesthesia. All rights reserved. For Permissions, please email: journals.permissions@oup.com

For a better visibility: changes in notes for contributors Acta Scientiarum. Technology - doi: 10.4025/actascitechnol.v34i1.15289

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Nilson Evelázio de Souza

2011-11-01

Full Text Available O Fator de Impacto de 2009 da Acta Scientiarum. Technology pelo JCR foi 0,276 e o de 2010 é 0,150. O Objetivo da revista é adquirir maior visibilidade tanto Nacional como Internacional. Nesse contexto, o Conselho Editorial da revista Acta Scientiarum. Technology modificou as normas de submissão a partir de setembro de 2011 (Os artigos submetidos deverão ser em inglês. Os autores devem providenciar uma versão com qualidade. A revista recomenda que oitenta porcento (80% das referências sejam de artigos listados na base ISI Web of Knowledge ou SCOPUS com menos de 10 anos. Recomenda-se dar preferência as citações de artigos internacionais. Não serão aceitos nas referências citações de dissertações, teses, monografias, anais, resumos, resumos expandidos, jornais, magazines e boletins técnicos. Recomenda-se evitar documentos eletrônicos.

A.C.T.A. and the effects of the agreement on the on-line marketing strategies

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Boitor, A.–B.

2012-01-01

Full Text Available This article presents the most controversial and discussed treaty over the last period and its consequences on the marketing strategies of different companies in fields such as the movie industry, the music industry and the publishing domain. The A.C.T.A. treaty was signed by over 27 countries, and brings up positive effects upon the strategies of those companies which suffer losses from piracy and counterfeiting of intellectual property rights. The paper reflects the changes that the treaty can bring especially to the online marketing strategies of the biggest movie studios and music production labels.

Investigation of Diode Pumped Alkali Laser Atmospheric Transmission Using Tunable Diode Laser Absorption Spectroscopy

Science.gov (United States)

2012-09-01

Optics Letters, 28(23):2336–2338, 2003. 48. Lavan, M. “High Energy Laser Systems for Short Range Defense”. Acta Physica Polonica -Series A General Physics...able diode laser spectrometer for the remote sensing of vehicle emissions”. Spec- trochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 60...P. “A review of recent advances in semiconductor laser based gas mon- itors”. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 54

Actas de las Conferencias Sanitarias Internacionales (1851-1938.

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Juan B. Mateos Jiménez

2005-01-01

Full Text Available En este breve trabajo se pretende traer a la memoria el recuerdo de las «Conferencias Sanitarias Internacionales» que, en intervalos casi regulares, se celebraron desde 1851 hasta 1938, consistiendo en una serie de reuniones en las que participaron los más importantes sanitarios, higienistas y científicos de cada época, así como los embajadores correspondientes de los más importantes países, intentando unos acuerdos que fuesen conformes para todas las naciones y que evitasen la llegada y extensión de las enfermedades pestilenciales. Esta labor resultaba harto difícil en aquellos tiempos, dado que los participantes se encontraban divididos en dos grandes y potentes grupos: los contagionistas (partidarios de los cordones sanitarios, cuarentenas y lazaretos y los miasmáticos o anticontagionistas (que rechazaban estas medidas y defendían el pleno saneamiento: individual, ambiental y general. Los descubrimientos bacteriológicos que por entonces se fueron produciendo, facilitaron los caminos para un mejor entendimiento entre los participantes en las Conferencias. En este breve trabajo se ofrece un mínimo resumen del contenido de cada una de las mismas. Hay que destacar que estas Conferencias fueron el origen de la Organización Mundial de la Salud. Se mencionan algunas de las dificultades encontradas para conseguir las fotocopias de los textos de las 14 Actas de las Conferencias. Hasta ahora solamente existían en el mundo dos colecciones completas (originales y fotocopias una en la sede de la OMS en Ginebra y otra en la Biblioteca Nacional de Medicina en Bethesda, Md. (USA. Ahora también existen en España, en el Instituto de Salud Carlos III.

Twenty years of society of medical informatics of b&h and the journal acta informatica medica.

Science.gov (United States)

Masic, Izet

2012-03-01

In 2012, Health/Medical informatics profession celebrates five jubilees in Bosnia and Herzegovina: a) Thirty five years from the introduction of the first automatic manipulation of data; b) Twenty five years from establishing Society for Medical Informatics BiH; c) Twenty years from establishing scientific and professional journal of the Society for Medical Informatics of Bosnia and Herzegovina "Acta Informatica Medica"; d) Twenty years from establishing first Cathdra for Medical Informatics on biomedical faculties in Bosnia and Herzegovina and e) Ten years from the introduction of "Distance learning" in medical curriculum. All of the five mentioned activities in the area of Medical informatics had special importance and gave appropriate contribution in the development of Health/Medical informatics in Bosnia And Herzegovina.

Iglesia y poder público. Actas del VII Simposio de Historia de la Iglesia en España y América (Reseña)

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Tineo, P. (Primitivo)

1998-01-01

Reseña del libro de Paulino CASTAÑEDA-Manuel J. COCINA Y ABELLA (coords.), Iglesia y poder público. Actas del VII Simposio de Historia de la Iglesia en España y América, Academia de Historia Eclesiástica, Obra social y cultural Cajasur, Córdoba 1997, 308 pp.

Christo Deltshev & Pavel Stoev (eds) (2006): European Arachnology 2005, Acta zoologica bulgaria, Suppl. No. 1; Proceedings of the 22nd European Colloquium of Arachnology, Blagoevgrad, Bulgaria, 1-6 August 2005

OpenAIRE

Kunz, Dirk

2006-01-01

book review: Christo Deltshev & Pavel Stoev (eds) (2006): European Arachnology 2005, Acta zoologica bulgaria, Suppl. No. 1; Proceedings of the 22nd European Colloquium of Arachnology, Blagoevgrad, Bulgaria, 1-6 August 2005

On the application of the expected log-likelihood gain to decision making in molecular replacement.

Science.gov (United States)

Oeffner, Robert D; Afonine, Pavel V; Millán, Claudia; Sammito, Massimo; Usón, Isabel; Read, Randy J; McCoy, Airlie J

2018-04-01

Molecular-replacement phasing of macromolecular crystal structures is often fast, but if a molecular-replacement solution is not immediately obtained the crystallographer must judge whether to pursue molecular replacement or to attempt experimental phasing as the quickest path to structure solution. The introduction of the expected log-likelihood gain [eLLG; McCoy et al. (2017), Proc. Natl Acad. Sci. USA, 114, 3637-3641] has given the crystallographer a powerful new tool to aid in making this decision. The eLLG is the log-likelihood gain on intensity [LLGI; Read & McCoy (2016), Acta Cryst. D72, 375-387] expected from a correctly placed model. It is calculated as a sum over the reflections of a function dependent on the fraction of the scattering for which the model accounts, the estimated model coordinate error and the measurement errors in the data. It is shown how the eLLG may be used to answer the question `can I solve my structure by molecular replacement?'. However, this is only the most obvious of the applications of the eLLG. It is also discussed how the eLLG may be used to determine the search order and minimal data requirements for obtaining a molecular-replacement solution using a given model, and for decision making in fragment-based molecular replacement, single-atom molecular replacement and likelihood-guided model pruning.

Thirty-two years of Acta Neophilologica - with gratitude to its founder and editor Professor Janez Stanonik

Directory of Open Access Journals (Sweden)

Mirko Jurak

2000-12-01

Full Text Available In spring this year Professor Janez Stanonik decided to retire as the Editor of the scholarly journal Acta Neophilologica, which he founded in 1968 and edited for thirty-two years. I endeavoured to help him with the material side of the journal from the very beginning until1995; since then this task has been performed by the present Associate Editor. At the time when Janez Stanonik began publishing this journal, his main aim was to make our research work in Western European and American literature better known to scholars all over the world. However, in a few years' time the journal also became open to scholars from other countries and other fields, particularly in areas connected with Slovene literature and culture, Slovene immigrant literature, and linguistics. I believe that this approach gave the journal a new openness and that it enriched its quality, therefore I intend to follow this policy in the future too.

Gender analysis of papers published in ACTAS ESPANOLAS DE PSIQUIATRIA (1999-2006).

Science.gov (United States)

Alonso-Arroyo, A; González-Alcaide, G; Bolaños Pizarro, M; Castelló Cogollos, L; Valderrama-Zurián, J C; Aleixandre-Benavent, R

2008-01-01

The governments and organizations responsible for scientific policies try to encourage equality of gender, among their priorities that of obtaining equal participation and full integration of women in all aspects of the scientific profession. The study analyzes the scientific production of women in the areas of Psychiatry by means of the bibliometric study of the papers published in ACTAS ESPANOLAS DE PSIQUIATRIA. A total of 458 papers published from 1999- 2006 period were downloaded from the Science Citation Index-Expanded database, these including original research papers, review articles and clinical cases. A bibliometric study broken down by gender was carried out to determine the existence or inequalities between men and women regarding scientific productivity, type of document, order of author signatures, on the institutional and geographical level. The papers were published by 1,194 different authors. The gender of 977 authors was identified, 587 (60.08%) men and 390 (39.92%) women. The percentage of women authorship has risen from 29.92% in 1999 to 38.86% in 2006. A total of 42.92% of authors having one published article were women, while (those with more than nine articles) only accounted for 33%. Bibliometric studies on scientific activity provide essential information to promote gender equality. An annual increase over 1% in the number of female authors in the journal has been observed, which if it continues will lead to a parity in coming years.

Combined MRI and ³¹P-MRS investigations of the ACTA1(H40Y mouse model of nemaline myopathy show impaired muscle function and altered energy metabolism.

Directory of Open Access Journals (Sweden)

Charlotte Gineste

Full Text Available Nemaline myopathy (NM is the most common disease entity among non-dystrophic skeletal muscle congenital diseases. Mutations in the skeletal muscle α-actin gene (ACTA1 account for ∼25% of all NM cases and are the most frequent cause of severe forms of NM. So far, the mechanisms underlying muscle weakness in NM patients remain unclear. Additionally, recent Magnetic Resonance Imaging (MRI studies reported a progressive fatty infiltration of skeletal muscle with a specific muscle involvement in patients with ACTA1 mutations. We investigated strictly noninvasively the gastrocnemius muscle function of a mouse model carrying a mutation in the ACTA1 gene (H40Y. Skeletal muscle anatomy (hindlimb muscles and fat volumes and energy metabolism were studied using MRI and (31Phosphorus magnetic resonance spectroscopy. Skeletal muscle contractile performance was investigated while applying a force-frequency protocol (from 1-150 Hz and a fatigue protocol (80 stimuli at 40 Hz. H40Y mice showed a reduction of both absolute (-40% and specific (-25% maximal force production as compared to controls. Interestingly, muscle weakness was associated with an improved resistance to fatigue (+40% and an increased energy cost. On the contrary, the force frequency relationship was not modified in H40Y mice and the extent of fatty infiltration was minor and not different from the WT group. We concluded that the H40Y mouse model does not reproduce human MRI findings but shows a severe muscle weakness which might be related to an alteration of intrinsic muscular properties. The increased energy cost in H40Y mice might be related to either an impaired mitochondrial function or an alteration at the cross-bridges level. Overall, we provided a unique set of anatomic, metabolic and functional biomarkers that might be relevant for monitoring the progression of NM disease but also for assessing the efficacy of potential therapeutic interventions at a preclinical level.

La revista Acta Universitaria: su Trayectoria a Diez años de su Publicación Inicial

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Esperanza R. Vargas Pacheco

2012-02-01

Full Text Available In the latter part of the XIX century Don Vicente Fernández, professor of the Colegio del Estado, proposed that a journal should be edited covering scientific themes such as mathematics, physics, chemistry, zoology, botany, mineralogy and astronomy. His idea became a reality when in 1991 the Universidad de Guanajuato edited a journal,Acta Universitaria, with the characteristics that he had proposed. Ever since 17 issues have been published containing articles that come from different disciplines including sciences, social sciences, humanities, business and economics. A great number of these articles have been contributions of professors in the areas of agriculture, biology, chemistry, physics, medicine and engineering. In addition, other topics covered have been philosophy and other humanities. In the present article the evolution of the journal is examined to determine how many national and international articles have been published in the journal and the contribution of the academic units of the Universidad de Guanajuato as well. Desde fines del siglo XIX Don Vicente Fernández, profesor del Colegio del Estado propuso que se editara una publicación periódica que versara sobre temas científicos como Matemáticas, Física, Química, Zoología, Botánica, Mineralogía y Astronomía. A partir de 1991 la Universidad de Guanajuato edita una revista con tal propósito que es Acta Universitaria. De esta publicación se han editado con el presente 17 números que contienen artículos en las distintas áreas del conocimiento, incluyendo las científicas, sociales, humanísticas y económico-administrativas. De los artículos publicados la mayor parte han sido contribuciones de profesores del área de ciencias agrícolas, biología, química, física, médicas e ingenierías. Aunque también existe una aportación importante de filosofía y en general de las humanidades. Se revisa la revista y su evolución analizando cuantas y que instituciones

Molecular replacement then and now

International Nuclear Information System (INIS)

Scapin, Giovanna

2013-01-01

A brief overview, with examples, of the evolution of molecular-replacement methods and models over the past few years is presented. The ‘phase problem’ in crystallography results from the inability to directly measure the phases of individual diffracted X-ray waves. While intensities are directly measured during data collection, phases must be obtained by other means. Several phasing methods are available (MIR, SAR, MAD, SAD and MR) and they all rely on the premise that phase information can be obtained if the positions of marker atoms in the unknown crystal structure are known. This paper is dedicated to the most popular phasing method, molecular replacement (MR), and represents a personal overview of the development, use and requirements of the methodology. The first description of noncrystallographic symmetry as a tool for structure determination was explained by Rossmann and Blow [Rossmann & Blow (1962 ▶), Acta Cryst.15, 24–31]. The term ‘molecular replacement’ was introduced as the name of a book in which the early papers were collected and briefly reviewed [Rossmann (1972 ▶), The Molecular Replacement Method. New York: Gordon & Breach]. Several programs have evolved from the original concept to allow faster and more sophisticated searches, including six-dimensional searches and brute-force approaches. While careful selection of the resolution range for the search and the quality of the data will greatly influence the outcome, the correct choice of the search model is probably still the main criterion to guarantee success in solving a structure using MR. Two of the main parameters used to define the ‘best’ search model are sequence identity (25% or more) and structural similarity. Another parameter that may often be undervalued is the quality of the probe: there is clearly a relationship between the quality and the correctness of the chosen probe and its usefulness as a search model. Efforts should be made by all structural biologists to

Intellectual Property and the Tourism Industry: From ACTA Protests towards a Restrictive Interpretation of Innovation Regulations

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Speriusi-Vlad Alin

2014-01-01

Full Text Available In 2012 became reality James Boyle’s desire exposed in his essay from 1997 regarding a politics of intellectual property concerning the great deal of attention that must be paid to the Intellectual Property. At that time Boyle was disappointed by the lack of attention from lawyers, scholars, legal academics and the media for the Clinton administration’s proposal for copyright on the Net, a document that provided the blueprint of domestic and international regulatory efforts to expand intellectual property rights. Certainly this was not the case with ACTA where the public media forced by the private citizen’s protests tried to weight both the benefits and the costs of the new protection standards brought by the new international convention. After those moments Intellectual Property regulations are no more an esoteric and arcane field, something that is only interesting and comprehensible to the practitioners in the field, but a matter of public interests like the environment which arouse the attention of all the persons. In this way we all become aware that intellectual property radiates beyond the legal frame and interferes with several aspects of our lives, including our free time and the tourism consequently.

Analysis of historical articles published in Actas Urológicas Españolas.

Science.gov (United States)

Pérez-Albacete, M

On the 40th anniversary of the edition of Actas Urológicas Españolas, we assess the articles on history to determine the proportion represented, analysing the study subjects and their relevance, getting to know the authors, the main study centres and the interest that the studies offer for understanding the specialty. We extracted as many subjects of historic content from the journal as were published between January 1976 and December 2016. There were 103 historical studies representing 3% of the total number of articles, with a mean of 2.57 articles published annually, written by 127 separate urologists. As first author, there were 59 articles, and as coauthors, there were 68. The main activity came from 21 of the main university hospitals in Spain, and 43 of the articles were personal articles signed by a single individual. Their content mainly covers the facts of Spanish urology from the Renaissance to the 20th century, with special emphasis on the profile of Spanish specialists. Data on 22 of these specialists are provided in 37 articles. The evolution of diagnostic and treatment procedures, both medical and surgical, are well reflected, as are a number of diseases. Most of the studies are personal works of historical research and represent 3% of the total number of articles. As a whole, the quality is high, and the articles provide data with interesting details and useful reviews, giving them considerable value, as well as forming a precious compendium for the understanding of the history of Spanish urology. These articles are highly recommended reading. Copyright © 2017 AEU. Publicado por Elsevier España, S.L.U. All rights reserved.

[Journal AMHA - Acta medico-historica Adriatica: 14 years of patient work on the scientific valorisation of the history of medicine].

Science.gov (United States)

Eterović, Igor

2017-12-01

In this paper the first 14 years of publication of scientific journal AMHA - Acta medico‑historica Adriatica (2002-2016) are presented and shortly analysed. This journal has undoubtedly become and remained the central activity of the Croatian Scientific Society for the History of Health Culture, which has rapidly become a globally esteemed journal of history of medicine. The beginning and the context of publishing the journal with the reference to scientific meeting "Rijeka and Its Citizens in Medical History" is presented, as well as the journal's profiling into distinguished international journal and its fast development in later years. The analysis shows the growth of journal's visibility through indexation in different international journal databases, the number and ratio of scientific articles and the variety of published material. Finally, a review of the potential future directions of development and the significance of this journal within the national, regional and international context is given.

Evidence for a strong sulfur-aromatic interaction derived from crystallographic data.

Science.gov (United States)

Zauhar, R J; Colbert, C L; Morgan, R S; Welsh, W J

2000-03-01

Letters, 1985, Vol. 190, pp. 209-213), as well as studies involving molecular mechanics (G. Nemethy and H. A. Scheraga, Biochemistry and Biophysics Research Communications, 1981, Vol. 98, pp. 482-487) and quantum chemical calculations (B. V. Cheney, M. W. Schulz, and J. Cheney, Biochimica Biophysica Acta, 1989, Vol. 996, pp.116-124; J. Pranata, Bioorganic Chemistry, 1997, Vol. 25, pp. 213-219)-all of which point to the possible importance of the sulfur-aromatic interaction. However, the preferred geometry of the interaction, as determined from our analysis of the small-molecule crystal data, differs significantly from that found by other approaches. Copyright 2000 John Wiley & Sons, Inc.

El Espíritu, memoria y testimonio de Cristo. A propósito de la «Tertio Millennio Adveniente», Actas del IX Simposio de Teología histórica (Reseña)

OpenAIRE

Luque-Alcaide, E. (Elisa)

1998-01-01

Reseña del libro de Alfonso ESPONERA CERDÁN (ed.), El Espíritu, memoria y testimonio de Cristo. A propósito de la «Tertio Millennio Adveniente», Actas del IX Simposio de Teología histórica, Facultad de Teología San Vicente Ferrer («Series Valentina» 40), Valencia 1997,528 pp.

The Acta Comparationis Litterarum Universarum (1877–1888 from the Perspective of its British Collaborators

Directory of Open Access Journals (Sweden)

Annamária Codău

2017-09-01

Full Text Available Within a contemporary Hungarian literary discourse that emphasized national values, the first international journal of comparative literature, Acta Comparationis Litterarum Universarum (ACLU proved quite incomprehensible. I therefore argue that ACLU’s aims and constant struggles are better understood from the viewpoint of its authors originating from beyond Hungary, such as that held by the English collaborator, E. D. Butler. A librarian at the British Museum whose interest in antiquarianism and orientalism may have fueled his involvement in ACLU’s translation projects, Butler can be considered one of the most important channels for propagating Hungarian literature in England. A comparison of Hungarian and English perspectives reveals how differently ACLU’S goals were interpreted, how comparative literature and Hungarian Studies/Hungarology were balanced according to the project proposed by the journal’s editors, Meltzl and Brassai. This analysis further examines how this negotiation surrounding the journal’s interpretation came to determine the early period of institutional comparative literature. Similarly, the Hungarian and English press’s reactions to this project reveal the paradoxical position ACLU occupied; for Hungarians, ACLU was not “Hungarian” enough, while it was precisely this “Hungarianness” that attracted the English. My paper discusses the underlying reasons for this situation by examining how Hungarians, the English and ACLU addressed questions in folklore, Hungarian and comparative literature studies, thereby providing additional insight into the journal’s concept of world literature and its anthropological approach.

Nuevos lineamientos geopolíticos que el Perú podria aplicar al Ecuador a partir de la firma del Acta Presidencial de Brasilia del 26 de octubre de 1998

OpenAIRE

Paredes Hernández, Luis

1999-01-01

La presente tesis de Maestría en Seguridad Y Desarrollo se orienta fundamentalmente, a establecer mediante una metodología deductiva los nuevos 7 lineamientos geopolíticos que el Perú podría aplicar al Ecuador a partir de la firma del Acta Presidencial de Brasilia el 26 de octubre de 1998. Para llegar a determinar en forma prospectiva dichos lineamientos se debe acudir, necesariamente, al análisis histórico de las relaciones entre Ecuador y Perú, donde este último, desde ...

The structural analysis of protein sequences based on the quasi-amino acids code

International Nuclear Information System (INIS)

Ping, Zhu; Xu-Qing, Tang; Zhen-Yuan, Xu

2009-01-01

Proteomics is the study of proteins and their interactions in a cell. With the successful completion of the Human Genome Project, it comes the postgenome era when the proteomics technology is emerging. This paper studies protein molecule from the algebraic point of view. The algebraic system (Σ, +, *) is introduced, where Σ is the set of 64 codons. According to the characteristics of (Σ, +, *), a novel quasi-amino acids code classification method is introduced and the corresponding algebraic operation table over the set ZU of the 16 kinds of quasi-amino acids is established. The internal relation is revealed about quasi-amino acids. The results show that there exist some very close correlations between the properties of the quasi-amino acids and the codon. All these correlation relationships may play an important part in establishing the logic relationship between codons and the quasi-amino acids during the course of life origination. According to Ma F et al (2003 J. Anhui Agricultural University 30 439), the corresponding relation and the excellent properties about amino acids code are very difficult to observe. The present paper shows that (ZU, ⊕, ) is a field. Furthermore, the operational results display that the codon tga has different property from other stop codons. In fact, in the mitochondrion from human and ox genomic codon, tga is just tryptophane, is not the stop codon like in other genetic code, it is the case of the Chen W C et al (2002 Acta Biophysica Sinica 18(1) 87). The present theory avoids some inexplicable events of the 20 kinds of amino acids code, in other words it solves the problem of 'the 64 codon assignments of mRNA to amino acids is probably completely wrong' proposed by Yang (2006 Progress in Modern Biomedicine 6 3). (cross-disciplinary physics and related areas of science and technology)

Simulations of boundary migration during recrystallization using molecular dynamics

DEFF Research Database (Denmark)

Godiksen, Rasmus Brauner; Trautt, Z.T.; Upmanyu, M.

2007-01-01

process is not uniform as assumed in many recrystallization models, but that the grain boundaries migrate in an irregular fashion and exhibit a strong dependence on the local presence of dislocations, which can distort the local migration process significantly. (c) 2007 Acta Materialia Inc. Published...

Influence of air pollution upon plants

Energy Technology Data Exchange (ETDEWEB)

Kangas, E

1963-01-01

This talk, which was given at a symposium concerned with pollution of the air, arranged by the Societas Biochemica Biophysica et Microbiologica of Finland, deals with the influence exerted by air pollution upon plants, and upon trees in particular. Mention is made of the gases which have in Finland caused pollution of the air and have damaged plants (SO/sub 2/, Cl, gases containing chlorates, and the smoke from coal and liquid fuel). The effect of these substances, and of their varying concentrations, is reported, together with the effect of forms of dirt, especially with respect to coniferous trees.

High-Temperature Ferromagnetism in Transition Metal Implanted Wide-Bandgap Semiconductors

Science.gov (United States)

2005-07-01

Mn)As and Its Heterostructures,” Acta Physica Polonica A, 94 (2):155–164 (August 1998). 79. Ohno, Y., D. K. Young, B. Beschoten, F. Matsukura, H. Ohno...reactive molecular-beam epitaxy,” Physical Review B , 67 (16):16205 (April 2003). 26. Dietl, T. “From Magnetic Polarons to Ferromagnetism,” Acta Physica ...samples,” Physica B , 308-310 :985–988 (December 2001). 15. Bradley, F. N. Materials for Magnetic Functions (First Edition). New York: Hayden, 1971. 16

Characteristics of molecular changes in lespedeza plants after ...

African Journals Online (AJOL)

STORAGESEVER

2009-09-15

Sep 15, 2009 ... Scientia Agricultura Sinica, 31(6):. 1-5. Ren WB, Han JG, Zhang YW, Tong YC, Wang ZP (2006). A test report of space mutagenesis of Lespedeza bicolor. Acta Agrestia Sinica, 14: 112-115. Vaulina EN, Kostina LN (1975). Modifying effect of dynamic space flight factors on radiation damage of air-dry seeds ...

Daniel Gallego Hernández (Ed.. Enfoques actuales en traducción económica e institucional. Actas del Congreso Internacional de Traducción Económica, Comercial, Financiera e Institucional. Suiça: Editorial Peter Lang, 2015. 254 p.

Directory of Open Access Journals (Sweden)

Miguel Tolosa Igualada

2016-05-01

Full Text Available http://dx.doi.org/10.5007/2175-7968.2016v36n2p291 Daniel Gallego Hernández (Ed.. Enfoques actuales en traducción económica e institucional. Actas del Congreso Internacional de Traducción Económica, Comercial, Financiera e Institucional. Suiça: Editorial Peter Lang, 2015. 254 p.

Genetics Home Reference: aspartylglucosaminuria

Science.gov (United States)

... Sources for This Page Aronson NN Jr. Aspartylglycosaminuria: biochemistry and molecular biology. Biochim Biophys Acta. 1999 Oct ... not be used as a substitute for professional medical care or advice. Users with questions about a ...

Preface

Science.gov (United States)

Jung, Young Mee; Baranska, Malgorzata

2018-05-01

This special issue of the Spectrochimica Acta A is dedicated to the retirement of Professor Yukihiro Ozaki of Kwansei Gakuin University, Japan as an internationally well recognized scientist in molecular spectroscopy studies including vibrational and electronic spectroscopy.

Predicting the glass transition temperature of bioactive glasses from their molecular chemical composition.

Science.gov (United States)

Hill, Robert G; Brauer, Delia S

2011-10-01

A recently published paper (M.D. O'Donnell, Acta Biomaterialia 7 (2011) 2264-2269) suggests that it is possible to correlate the glass transition temperature (T(g)) of bioactive glasses with their molar composition, based on iterative least-squares fitting of published T(g) data. However, we show that the glass structure is an important parameter in determining T(g). Phase separation, local structural effects and components (intermediate oxides) which can switch their structural role in the glass network need to be taken into consideration, as they are likely to influence the glass transition temperature of bioactive glasses. Although the model suggested by O'Donnell works reasonably well for glasses within the composition range presented, it is oversimplified and fails for glasses outside certain compositional boundaries. Copyright © 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Daniel Gallego Hernández (Ed.). Enfoques actuales en traducción económica e institucional. Actas del Congreso Internacional de Traducción Económica, Comercial, Financiera e Institucional. Suiça: Editorial Peter Lang, 2015. 254 p.

OpenAIRE

Miguel Tolosa Igualada

2016-01-01

Daniel Gallego-Hernández (ed.). Current Approaches to Business and Institutional Translation. Proceedings of the International Conference on Economic, Business, Financial and Institutional Translation / Enfoques actuales en traducción económica e institucional. Actas del Congreso Internacional de Traducción Económica, Comercial, Financiera e Institucional. Suíça: Peter Lang, 2015, 254 páginas. ISBN 978-3-0343-1656-9.

Synthesis, molecular structures and ESI-mass studies of copper(I ...

Indian Academy of Sciences (India)

Vol. 127, No. 10, October 2015, pp. 1859–1869. c Indian Academy of Sciences. ... MS received 11 June 2015; revised 19 August 2015; accepted 24 August 2015. Abstract. Equimolar reaction of copper(I) bromide with ...... Homsy N K, Noltemeyer M, Roesky H W, Schmidt H-G and Sheldrick G M 1984 Inorg. Chim. Acta 90 L59.

[Bibliometric study of Actas Dermo-sifiliográficas (1984-2003) III. Analysis of bibliographic impact factors].

Science.gov (United States)

Miralles, Julia; Ramos, José M; Ballester, Rosa; Belinchón, Isabel; Sevila, Amparo; Moragón, Manuel

2005-11-01

To quantify the impact factor of the journal Actas Dermo-Sifiliográficas (AD) from 1986 to 1990 and from 1999 to 2003 and to identify the journal's citation pattern in those years. Citations obtained by AD in the periods from 1985-1990 and 1998-2003 for articles published from 1984 to 1989 and from 1997 to 2002 were collected using Science Citation Index Expanded (SCI). The number of times AD was cited doubled during the second period, increasing from 38 (period from 1985-1990) to 76 (period from 1998-2003). Considering the number of citations, AD's impact factor increased from 0.016 in 1986 to 0.040 in 2003. In both periods, citations corresponding to AD articles were included in a wide range of source journals, mainly dermatological publications abroad. The most referred journals in the second period were the Dutch publication Journal of the European Academy of Dermatology and Venereology (13 citations) and the Journal of the American Academy of Dermatology (12 citations). Unlike the period from 1985 to 1990 when no Spanish journal cited AD, four Spanish publications mentioned AD in the second period: Revista clínica española (6 citations), Archivos de bronconeumología (4 citations), Medicina clínica (3 citations) and the journal Enfermedades infecciosas y microbiología clínica (1 citation). Citations mainly corresponded to articles published by Spanish authors (63.2 % in the 1985-1990 period and 81.6 % in the period from 1998 to 2003). Self-citation increased from 10.5 % (first period) to 31.6 % (second period). The impact factor of AD is low and not comparable to other publications included in the Dermatology and Venereal Diseases field from SCI. Our results confirm the low citation rate of AD by source journals in this repertory. However, the increase of this rate in recent years seems to indicate a higher Spanish presence in SCI due to an increasing number of publications corresponding to Spanish authors in international journals and the inclusion of

“Una vez triunfantes las armas del ejército francés en Puebla”. De las actas de adhesión de la ciudad de Puebla y de los pueblos en el distrito de Cholula, 1863

OpenAIRE

Becerril Hernández, Carlos de Jesús

2016-01-01

Este artículo analiza las opiniones de los habitantes de Cholula y Puebla contenidas en las actas de adhesión al Imperio mexicano redactadas inmediatamente después del triunfo del ejército francés en mayo de 1863. Estos instrumentos jurídicos, pese a las descalificaciones de los historiadores adictos al régimen republicano, representan miradores privilegiados de las primeras impresiones de un sector de la sociedad poblana abiertamente partidaria de la Intervención. Dejando aparte la polémica ...

Characterization of a cartilage-like engineered biomass using a self-aggregating suspension culture model: molecular composition using FT-IRIS.

Science.gov (United States)

Kim, Minwook; Kraft, Jeffrey J; Volk, Andrew C; Pugarelli, Joan; Pleshko, Nancy; Dodge, George R

2011-12-01

Maintenance of chondrocyte phenotype and robust expression and organization of macromolecular components with suitable cartilaginous properties is an ultimate goal in cartilage tissue engineering. We used a self-aggregating suspension culture (SASC) method to produce an engineered cartilage, "cartilage tissue analog" (CTA). With an objective of understanding the stability of phenotype of the CTA over long periods, we cultured chondrocytes up to 4 years and analyzed the matrix. Both early (eCTAs) (6 months) and aged (aCTAs) (4 years) showed type II collagen throughout with higher concentrations near the edge. Using Fourier transform-infrared imaging spectroscopy (FT-IRIS), proteoglycan/collagen ratio of eCTA was 2.8 times greater than native cartilage at 1 week, but the ratio was balanced to native level (p = 0.017) by 36 weeks. Surprisingly, aCTAs maintained the hyaline characteristics, but there was evidence of calcification within the tissue with a distinct range of intensities. Mineral/matrix ratio of those aCTA with "intensive" calcification was significantly higher (p = 0.017) than the "partial," but when compared to native bone the ratio of "intensive" aCTAs was 2.4 times lower. In this study we utilized the imaging approach of FT-IRIS and have shown that a biomaterial formed is compositionally closely related to natural cartilage for long periods in culture. We show that this culture platform can maintain a CTA for extended periods of time (4 years) and under those conditions signs of mineralization can be found. This method of cartilage tissue engineering is a promising method to generate cartilaginous biomaterial and may have potential to be utilized in both cartilage and boney repairs. Copyright © 2011 Orthopaedic Research Society.

Archives: Acta Theologica

African Journals Online (AJOL)

, No 2 (2017). 2016. Vol 36, No 1 (2016) · 2016: SUPPLEMENTUM 23. 2015. Vol 35, No 2 (2015) · Vol 35, No 1 (2015) · 2015: SUPPLEMENTUM 21 · 2015: SUPPLEMENTUM 22. 2014. Vol 34, No 2 (2014) · Vol 34, No 1 ...

Acta Theologica - 2014

African Journals Online (AJOL)

Freedom in the sense of the Heidelberg Catechism – an orientation in the ... Learning theological ethics through the Heidelberg Catechism · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT ... What profit is the reign of Christ to us?

Acta Structilia: Submissions

African Journals Online (AJOL)

After that use a) etc. 11. Source references in the text must be in the Harvard style of referencing (Author, date: pages). i. e. (Schleien, 2006: 20-40). 12. Foot- and endnotes are likewise done in the Harvard style of referencing. 13. The references list (Harvard style of referencing) should contain all the relevant information, ...

Book Review: Beitraege zur Astronomiegeschichte, Band 5 (Acta Historica Astronomiae Vol. 15)

Science.gov (United States)

Duerbeck, H. W.; Dick, W. R.; Hamel, J.

2002-12-01

The 15th volume of the Acta Historica Astronomiae is at the same time the fifth collection of essays on the history of astronomy (Beitraege zur Astronomiegeschichte, Band 5), edited by the historians of astronomy W.R. Dick (Potsdam) and J. Hamel (Berlin). Besides a few short notices and book reviews, the book contains 11 major articles, which deal with astronomical topics covering the time from the 16th to the 20th centuries. The first article, on the analysis and interpretation of historical horoscopes as a source of the history of science, is based on the inaugural lecture of its author, Guenther Oestmann. After a general introduction, which deals with the principles of horoscope making, the author discusses the horoscope of Count Heinrich Ranzau (1526-1598), the Danish governor of Schleswig-Holstein, who was a friend of Tycho Brahe. Oestmann shows that the astronomical-mathematical basis of such a horoscope can be reconstructed and interpreted. However, it is hardly possible to gain an insight in the process how the interpretation of a horoscope was done in detail. The second and third articles, by Franz Daxecker, deal with Athanasius Kircher and Christoph Scheiner, two catholic astronomers of the 17th century. Kircher's Organum Mathematicum is a calculating device that can be used in the fields of arithmetic, geometry, chronology, astronomy, astrology and others. The author provides extracts of the description of the Organum taken from a book by Caspar Schott, which deal with chronology and astronomy. A photograph of the Organum indicates that this tool consists of a set of tables glued on wooden or cardboard, but details of its contents and applications remain pretty obscure for the reader - a few elaborated examples would have been helpful. The second paper deals with the life of Christoph Scheiner SJ, the co-discoverer of sunspots (next to Galileo), after leaving Rome in 1633 - the year of the Galileo trial. Scheiner spent his later years in the Austrian and

Acta Theologica - Supplementum 17

African Journals Online (AJOL)

Pavel Aleksadrovič Florenskij's method of discerning spiritual truth · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT. C Camilleri, 228-246. http://dx.doi.org/10.4314/actat.v32i2S.13 ...

Acta Structilia: Editorial Policies

African Journals Online (AJOL)

Dr K Agyekum (Department of Building Technology, Kwame Nkrumah ... Mr A Kerin (President, Slovenian Project Management Association, Slovenia) ... Subscription information and subscription forms can be obtain form the editorial office:.

Karyotypic variation between wood mouse species: banded chromosomes of Apodemus alpicola and A. microps

Czech Academy of Sciences Publication Activity Database

Reutter, B. A.; Nová, P.; Vogel, P.; Zima, Jan

2001-01-01

Roč. 46, č. 4 (2001), s. 353-362 ISSN 0001-7051 R&D Projects: GA MŠk VS97102 Institutional research plan: CEZ:AV0Z6093917 Keywords : Apodemus * Sylvaemus * chromosomal banding Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 0.652, year: 2001 http://acta.zbs.bialowieza.pl/contents/? art =2001-046-4-0353

Quantitative Characterization of Molecular Similarity Spaces: Tools for Computational Toxicology

Science.gov (United States)

2000-01-20

acid n 1.7 catechol o 1.8 clofibrate 0 o 1.9 di(2-ethylhexyl)phthalate (DEHP) 1.10 hydroquinone n 1.11 p-methoxyphenol o 1.12 sesamol n 1.13...Juric. A.. 1995b. A novel QSPR approach to physicochemical prop- erties of the ct-amino acids . Croat. Chem. Acta 68, 435- 450. Lucic, B...density at 20° C. 2. a A measure of the hydrogen bond donor acidity of a compound in forming a hydrogen bond. 3 ß A scale of the hydrogen bond

Beitraege zur Astronomiegeschichte, Band 5 (Acta Historica Astronomiae Vol. 18)

Science.gov (United States)

Duerbeck, H. W.; Dick, W. R.; Hamel, J.

2003-01-01

The 18th volume of the Acta Historica Astronomiae is at the same time the sixth collection of essays on the history of astronomy ("Beitræge zur Astronomiegeschichte, Band 6"), edited by the historians of astronomy W.R. Dick (Potsdam) and J. Hamel (Berlin). Besides a few short notices and book reviews, the book contains eight major articles, which deal with astronomical topics covering the time from the 16th to the 19th centuries. The first article by Michael Weichenhan (Berlin) deals with "the invention of the disk-shaped earth: a chapter of Copernican apologetics". The author shows that the concept of a "disc-shaped Earth" was by no means widespread in the middle ages, but restricted to the father of the church Lactantius and some adherents. Nevertheless, it was used by adherents of Copernicus to show the absurd consequences of a strictly literal biblical interpretation -- here concerning the Earth's shape, disc versus sphere, there the geocentric versus the heliocentric system. This thorough philosophical study is followed by two very short articles. "The measuring accuracy of Tycho's large sextant" by Johann Wünsch investigates O-C values of planet-star distances, as based on Tycho's observations as published in the Historia Coelestis (a compilation, which is also based on Tycho's manuscripts, and published in Regensburg in 1672). The result is that standard deviations are 80 arcseconds for Saturn and 89 arcseconds for Jupiter and Mars, an unexpectedly poor result in view of the general opinion that Tycho was famous for his precision work. "The astronomer Christoph Grienberger and the Galilei trial" by Franz Daxecker deals with a Jesuit astronomer who was both the disciple and successor of the mathematician-astronomer Christopher Clavius at the Collegium Romanum. While he was inclined to Galilei early on, he was forced to propagate Aristotelian doctrine. The brief article is very concise, but extremely tiresome to read (3 pages of pure text are embellished by

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

International Nuclear Information System (INIS)

Streek, Jacco van de; Neumann, Marcus A.

2010-01-01

The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E. This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect

Cardiac molecular-acclimation mechanisms in response to swimming-induced exercise in Atlantic salmon.

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Vicente Castro

Full Text Available Cardiac muscle is a principal target organ for exercise-induced acclimation mechanisms in fish and mammals, given that sustained aerobic exercise training improves cardiac output. Yet, the molecular mechanisms underlying such cardiac acclimation have been scarcely investigated in teleosts. Consequently, we studied mechanisms related to cardiac growth, contractility, vascularization, energy metabolism and myokine production in Atlantic salmon pre-smolts resulting from 10 weeks exercise-training at three different swimming intensities: 0.32 (control, 0.65 (medium intensity and 1.31 (high intensity body lengths s(-1. Cardiac responses were characterized using growth, immunofluorescence and qPCR analysis of a large number of target genes encoding proteins with significant and well-characterized function. The overall stimulatory effect of exercise on cardiac muscle was dependent on training intensity, with changes elicited by high intensity training being of greater magnitude than either medium intensity or control. Higher protein levels of PCNA were indicative of cardiac growth being driven by cardiomyocyte hyperplasia, while elevated cardiac mRNA levels of MEF2C, GATA4 and ACTA1 suggested cardiomyocyte hypertrophy. In addition, up-regulation of EC coupling-related genes suggested that exercised hearts may have improved contractile function, while higher mRNA levels of EPO and VEGF were suggestive of a more efficient oxygen supply network. Furthermore, higher mRNA levels of PPARα, PGC1α and CPT1 all suggested a higher capacity for lipid oxidation, which along with a significant enlargement of mitochondrial size in cardiac myocytes of the compact layer of fish exercised at high intensity, suggested an enhanced energetic support system. Training also elevated transcription of a set of myokines and other gene products related to the inflammatory process, such as TNFα, NFκB, COX2, IL1RA and TNF decoy receptor. This study provides the first

Molecular sensors and molecular logic gates

International Nuclear Information System (INIS)

Georgiev, N.; Bojinov, V.

2013-01-01

Full text: The rapid grow of nanotechnology field extended the concept of a macroscopic device to the molecular level. Because of this reason the design and synthesis of (supra)-molecular species capable of mimicking the functions of macroscopic devices are currently of great interest. Molecular devices operate via electronic and/or nuclear rearrangements and, like macroscopic devices, need energy to operate and communicate between their elements. The energy needed to make a device work can be supplied as chemical energy, electrical energy, or light. Luminescence is one of the most useful techniques to monitor the operation of molecular-level devices. This fact determinates the synthesis of novel fluorescence compounds as a considerable and inseparable part of nanoscience development. Further miniaturization of semiconductors in electronic field reaches their limit. Therefore the design and construction of molecular systems capable of performing complex logic functions is of great scientific interest now. In semiconductor devices the logic gates work using binary logic, where the signals are encoded as 0 and 1 (low and high current). This process is executable on molecular level by several ways, but the most common are based on the optical properties of the molecule switches encoding the low and high concentrations of the input guest molecules and the output fluorescent intensities with binary 0 and 1 respectively. The first proposal to execute logic operations at the molecular level was made in 1988, but the field developed only five years later when the analogy between molecular switches and logic gates was experimentally demonstrated by de Silva. There are seven basic logic gates: AND, OR, XOR, NOT, NAND, NOR and XNOR and all of them were achieved by molecules, the fluorescence switching as well. key words: fluorescence, molecular sensors, molecular logic gates

Bibliography of Soviet Laser Developments, Number 67, September-October 1983.

Science.gov (United States)

1984-12-05

hungaricae APOBB Acta physica polonica . Series B APSVC Acta physica slovaca APYCA Acta physica et chemica. Szeged ARPTA Arkhiv patologii ATPLB Acta ...77 IV SOURCE ABBREVIATIONS (Note: CTC acover-to-cover translation available) APAHA Acta physica academiae scientiarum... physica polonica . Series A AVMEB Avtometriya (CTC) BPPHA Beitraege aus der Plasmaphysik CKCFA Ceskoslovensky casopis pro fysiku CMSSMODD Mezhvedomstvennoye

Book Reviews | Laubscher | Acta Theologica

African Journals Online (AJOL)

Title: Worship for the whole people of God. Vital worship for the 21st century. Author: Duck, R. (Louisville, KY: Westminster John Knox Press, 2013), pp. xxii + 334. ISBN: 978‑0‑664‑23427‑0. Title: Informed by Science, involved by Christ, How science can update, enrich and empower the Christian faith. Author: K. Nürnberger.

Acta Theologica Supplementum 14 2011

African Journals Online (AJOL)

IT Benson

greater attention to principles of modus vivendi rather than “convergence” in which .... are divided now from recognition that human life is necessarily lived with “faith” ... Perhaps one of the implicit forms or modern “beliefs” is hidden in the idea.

Acta theologica supplementum 12-2009

African Journals Online (AJOL)

University of the Free State

alist perspective on the significance of involving the intended audience in the ... churches” is the most important strategy of the United Bible Societies (UBS). ... translation drafts, raising local support, and marketing of the translated Scrip ture.

Acta theologica supplementum 12-2009

African Journals Online (AJOL)

University of the Free State

radie 1986, De Vries, Willemyns en Burger 1994, Raidt 1980, Van der Wal 1994,. Van Zijl 1992, en Wikipedia, de vrije .... Pare wat gaan trou het, het 'n Statenbijbel as geskenk gekry. Vaders het driemaal per .... verhaal is in tyd en ruimte ver verwyder van die SuidAfrika van Du Toit. Deur gebruik te maak van buitelandse en ...

Acta theologica supplementum 12-2009

African Journals Online (AJOL)

University of the Free State

This paper compares the use of these terms in English translations with that of episkopos in ..... (literally, elders, from which is derived the transliteration, priests). Moreover, ..... The American Heritage dictionary of the English language. 4th ed.

Acta theologica supplementum 12-2009

African Journals Online (AJOL)

University of the Free State

of Yoruba identity formation and the Yoruba antislavery struggle in the 1800s will help ... identifications across multiple dialects and has given women and lower ... and Catholic liberation theology inflict a certain degree of social disruption on in .... cultural path of Christianity in West Africa from Islam” (Peel 2000:189). Earlier.

Acta theologica supplementum 12-2009

African Journals Online (AJOL)

University of the Free State

The Kurumans of the world are now teaching London about mission. The pe ... agency that took the Gospel and its benefits from the centre of the British. Empire and spread them abroad through the work of missionaries and other agents.

Facultative promiscuity in a presumably monogamous mouse Apodemus microps

Czech Academy of Sciences Publication Activity Database

Bryja, Josef; Stopka, Pavel

2005-01-01

Roč. 50, č. 2 (2005), s. 189-196 ISSN 0001-7051 R&D Projects: GA ČR(CZ) GA206/01/0989; GA ČR(CZ) GA524/01/1316 Institutional research plan: CEZ:AV0Z60930519; CEZ:AV0Z50450515 Keywords : Apodemus microps * mating system * monogamy Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 0.520, year: 2005 http://acta.zbs.bialowieza.pl/contents/?art=2005-050-2-0189

Simultaneous ion and neutral evaporation in aqueous nanodrops: experiment, theory, and molecular dynamics simulations.

Science.gov (United States)

Higashi, Hidenori; Tokumi, Takuya; Hogan, Christopher J; Suda, Hiroshi; Seto, Takafumi; Otani, Yoshio

2015-06-28

We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na(+)) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Two nanodrops were examined in MD simulations: a 2500 water molecule nanodrop with 68 Na(+) and 60 Cl(-) ions (an initial net charge of z = +8), and (2) a 1000 water molecule nanodrop with 65 Na(+) and 60 Cl(-) ions (an initial net charge of z = +5). Specifically, we used MD simulations to examine the validity of a model for the neutral evaporation rate incorporating both the Kelvin (surface curvature) and Thomson (electrostatic) influences, while both MD simulations and experimental measurements were compared to predictions of the ion evaporation rate equation of Labowsky et al. [Anal. Chim. Acta, 2000, 406, 105-118]. Within a single fit parameter, we find excellent agreement between simulated and modeled neutral evaporation rates for nanodrops with solute volume fractions below 0.30. Similarly, MD simulation inferred ion evaporation rates are in excellent agreement with predictions based on the Labowsky et al. equation. Measurements of the sizes and charge states of ESI generated NaCl clusters suggest that the charge states of these clusters are governed by ion evaporation, however, ion evaporation appears to have occurred with lower activation energies in experiments than was anticipated based on analytical calculations as well as MD simulations. Several possible reasons for this discrepancy are discussed.

Understanding molecular structure from molecular mechanics.

Science.gov (United States)

Allinger, Norman L

2011-04-01

Molecular mechanics gives us a well known model of molecular structure. It is less widely recognized that valence bond theory gives us structures which offer a direct interpretation of molecular mechanics formulations and parameters. The electronic effects well-known in physical organic chemistry can be directly interpreted in terms of valence bond structures, and hence quantitatively calculated and understood. The basic theory is outlined in this paper, and examples of the effects, and their interpretation in illustrative examples is presented.

People’s Republic of China Scientific Abstracts No. 180

Science.gov (United States)

1977-11-25

translations of these articles. CONTENTS PAGE CHIH-WU HSUEH-PAO [ACTA BOTANICA SINICA] No 1, March 1977 1 K’UN-CH’UNG HSUEH-PAO [ACTA ENTOMOLOGICA...March 1977. 28 TUNG-WU HSUEH-PAO [ACTA ZOOLOGICA SINICA] No 2, June.1977 41 a - [III - CC - 70 S § T] ACTA BOTANICA SINICA AUTHOR...HSUEH-PAO [ACTA BOTANICA SINICA] in Chinese Vol 19 No 1, Mar 77 pp 7-10 TEXT OF ENGLISH ABSTRACT: In 1964, we some young teachers and students in

Light and redox switchable molecular components for molecular electronics.

Science.gov (United States)

Browne, Wesley R; Feringa, Ben L

2010-01-01

The field of molecular and organic electronics has seen rapid progress in recent years, developing from concept and design to actual demonstration devices in which both single molecules and self-assembled monolayers are employed as light-responsive components. Research in this field has seen numerous unexpected challenges that have slowed progress and the initial promise of complex molecular-based computers has not yet been realised. Primarily this has been due to the realisation at an early stage that molecular-based nano-electronics brings with it the interface between the hard (semiconductor) and soft (molecular) worlds and the challenges which accompany working in such an environment. Issues such as addressability, cross-talk, molecular stability and perturbation of molecular properties (e.g., inhibition of photochemistry) have nevertheless driven development in molecular design and synthesis as well as our ability to interface molecular components with bulk metal contacts to a very high level of sophistication. Numerous groups have played key roles in progressing this field not least teams such as those led by Whitesides, Aviram, Ratner, Stoddart and Heath. In this short review we will however focus on the contributions from our own group and those of our collaborators, in employing diarylethene based molecular components.

Molecular HIV screening.

Science.gov (United States)

Bourlet, Thomas; Memmi, Meriam; Saoudin, Henia; Pozzetto, Bruno

2013-09-01

Nuclear acid testing is more and more used for the diagnosis of infectious diseases. This paper focuses on the use of molecular tools for HIV screening. The term 'screening' will be used under the meaning of first-line HIV molecular techniques performed on a routine basis, which excludes HIV molecular tests designed to confirm or infirm a newly discovered HIV-seropositive patient or other molecular tests performed for the follow-up of HIV-infected patients. The following items are developed successively: i) presentation of the variety of molecular tools used for molecular HIV screening, ii) use of HIV molecular tools for the screening of blood products, iii) use of HIV molecular tools for the screening of organs and tissue from human origin, iv) use of HIV molecular tools in medically assisted procreation and v) use of HIV molecular tools in neonates from HIV-infected mothers.

Bibliography of Soviet Laser Developments, Number 79, September - October 1985.

Science.gov (United States)

1987-01-01

hungarica (Budapest) (formerly APAHA) APYCA Acta physica et chemica. Szeged ATPLB Acta physica polonica . Series A AVMEB Avtometriya (CTC) BPBEE...cover translation available) AKZHA Akusticheskiy zhurnal (CTC) APAHA Acta physica acadeniiae scientiarum hungaricae (flow APHUE) APHUE Acta physica ...Pribory i tekhnika eksperimenta (CTC) PSSAB Physica status solidi (A). Applied Research (GDR) PSSBB Physica status solidi (B). Basic Research (GDR

Introduction to basic molecular biologic techniques for molecular imaging researches

International Nuclear Information System (INIS)

Kang, Joo Hyun

2004-01-01

Molecular imaging is a rapidly growing field due to the advances in molecular biology and imaging technologies. With the introduction of imaging reporter genes into the cell, diverse cellular processes can be monitored, quantified and imaged non-invasively in vivo. These processes include the gene expression, protein-protein interactions, signal transduction pathways, and monitoring of cells such as cancer cells, immune cells, and stem cells. In the near future, molecular imaging analysis will allow us to observe the incipience and progression of the disease. These will make us easier to give a diagnosis in the early stage of intractable diseases such as cancer, neuro-degenerative disease, and immunological disorders. Additionally, molecular imaging method will be a valuable tool for the real-time evaluation of cells in molecular biology and the basic biological studies. As newer and more powerful molecular imaging tools become available, it will be necessary to corporate clinicians, molecular biologists and biochemists for the planning, interpretation, and application of these techniques to their fullest potential. In order for such a multidisciplinary team to be effective, it is essential that a common understanding of basic biochemical and molecular biologic techniques is achieved. Basic molecular techniques for molecular imaging methods are presented in this paper

Tailored Surfaces/Assemblies for Molecular Plasmonics and Plasmonic Molecular Electronics.

Science.gov (United States)

Lacroix, Jean-Christophe; Martin, Pascal; Lacaze, Pierre-Camille

2017-06-12

Molecular plasmonics uses and explores molecule-plasmon interactions on metal nanostructures for spectroscopic, nanophotonic, and nanoelectronic devices. This review focuses on tailored surfaces/assemblies for molecular plasmonics and describes active molecular plasmonic devices in which functional molecules and polymers change their structural, electrical, and/or optical properties in response to external stimuli and that can dynamically tune the plasmonic properties. We also explore an emerging research field combining molecular plasmonics and molecular electronics.

Using T2-Exchange from Ln3+DOTA-Based Chelates for Contrast-Enhanced Molecular Imaging of Prostate Cancer with MRI

Science.gov (United States)

2016-04-01

thereby performing disease staging entirely non-invasively. Also, in contrast to PET/CT or SPECT/CT, disease diagnostics and therapy monitoring would...2011;6.e27370. 11. Zhang SR, Sherry AD. Physical characteristics of lanthanide com- plexes that act as magnetization transfer (MT) contrast agents. J...reper- fused and nonreperfused myocardial infarctions - MR imaging with dysprosium-DTPA-BMA in the pig. Acta Radiol 1996;37:18–26. 28. Nilsson S

Molecular Electronic Terms and Molecular Orbital Configurations.

Science.gov (United States)

Mazo, R. M.

1990-01-01

Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)

Bibliographic Index to the Plague (1965-1970)

Science.gov (United States)

1975-11-18

Entomology Review Acta Pathol. et ’Microbiol. Scmad. Acta Pathologica and Microbiologica Scandinavica (Copenhagen) Acta Trop. Acta Tronica ( Basil ) Amer...Basel - New York) Pediatrics Pediatrics (Springfield) Pest Control Pest Control (Cleveland) Pesticides Pesticides Pharmn. :tg. Pharmaceutical Journal...Institutions from Inst. 1964-68 and Pros. for Their 1964-1968 and the Prospects for Their Fut. Act. Future Activities . (Theses of Reports to the

Progress on molecular imaging

International Nuclear Information System (INIS)

Chen Quan; Zhang Yongxue

2011-01-01

Molecular imaging is a new era of medical imaging,which can non-invasively monitor biological processes at the cellular and molecular level in vivo, including molecular imaging of nuclear medicine, magnetic resonance molecular imaging, ultrasound molecular imaging,optical molecular imaging and molecular imaging with X-ray. Recently, with the development of multi-subjects amalgamation, multimodal molecular imaging technology has been applied in clinical imaging, such as PET-CT and PET-MRI. We believe that with development of molecular probe and multi-modal imaging, more and more molecular imaging techniques will be applied in clinical diagnosis and treatment. (authors)

Bibliography of Soviet Laser Developments, Number 84, July - August 1986.

Science.gov (United States)

1987-10-01

physica et chemica. Szeged ATPLB Acta physica polonica . Series A AUONA Acta Universitatis Palackianae Olomucensis. Facultas rerum naturalium. Physica ...holographic mirrors. OPSPA, vol. -, 61, no. 2, 1986, 398-402. 522. Kaluzny, J. 0. Recording of acoustic holograms (in English). Acta physica Universitatis...168 p. (RZFZA, 86/7A42-44). 88 IV. SOURCE ABBREVIATIONS (Note: CTC - cover-to-cover translation available) AKZHA Akusticheskiy shurnal (CTC) APYCA Acta

Laboratory Information Systems in Molecular Diagnostics: Why Molecular Diagnostics Data are Different.

Science.gov (United States)

Lee, Roy E; Henricks, Walter H; Sirintrapun, Sahussapont J

2016-03-01

Molecular diagnostic testing presents new challenges to information management that are yet to be sufficiently addressed by currently available information systems for the molecular laboratory. These challenges relate to unique aspects of molecular genetic testing: molecular test ordering, informed consent issues, diverse specimen types that encompass the full breadth of specimens handled by traditional anatomic and clinical pathology information systems, data structures and data elements specific to molecular testing, varied testing workflows and protocols, diverse instrument outputs, unique needs and requirements of molecular test reporting, and nuances related to the dissemination of molecular pathology test reports. By satisfactorily addressing these needs in molecular test data management, a laboratory information system designed for the unique needs of molecular diagnostics presents a compelling reason to migrate away from the current paper and spreadsheet information management that many molecular laboratories currently use. This paper reviews the issues and challenges of information management in the molecular diagnostics laboratory.

Molecular sieving through a graphene nanopore: non-equilibrium molecular dynamics simulation

Institute of Scientific and Technical Information of China (English)

Chengzhen Sun; Bofeng Bai

2017-01-01

Two-dimensional graphene nanopores have shown great promise as ultra-permeable molecular sieves based on their size-sieving effects.We design a nitrogen/hydrogen modified graphene nanopore and conduct a transient non-equilibrium molecular dynamics simulation on its molecular sieving effects.The distinct time-varying molecular crossing numbers show that this special nanopore can efficiently sieve CO2 and H2S molecules from CH4 molecules with high selectivity.By analyzing the molecular structure and pore functionalization-related molecular orientation and permeable zone in the nanopore,density distribution in the molecular adsorption layer on the graphene surface,as well as other features,the molecular sieving mechanisms of graphene nanopores are revealed.Finally,several implications on the design of highly-efficient graphene nanopores,especially for determining the porosity and chemical functionalization,as gas separation membranes are summarized based on the identified phenomena and mechanisms.

Molecular similarity measures.

Science.gov (United States)

Maggiora, Gerald M; Shanmugasundaram, Veerabahu

2011-01-01

Molecular similarity is a pervasive concept in chemistry. It is essential to many aspects of chemical reasoning and analysis and is perhaps the fundamental assumption underlying medicinal chemistry. Dissimilarity, the complement of similarity, also plays a major role in a growing number of applications of molecular diversity in combinatorial chemistry, high-throughput screening, and related fields. How molecular information is represented, called the representation problem, is important to the type of molecular similarity analysis (MSA) that can be carried out in any given situation. In this work, four types of mathematical structure are used to represent molecular information: sets, graphs, vectors, and functions. Molecular similarity is a pairwise relationship that induces structure into sets of molecules, giving rise to the concept of chemical space. Although all three concepts - molecular similarity, molecular representation, and chemical space - are treated in this chapter, the emphasis is on molecular similarity measures. Similarity measures, also called similarity coefficients or indices, are functions that map pairs of compatible molecular representations that are of the same mathematical form into real numbers usually, but not always, lying on the unit interval. This chapter presents a somewhat pedagogical discussion of many types of molecular similarity measures, their strengths and limitations, and their relationship to one another. An expanded account of the material on chemical spaces presented in the first edition of this book is also provided. It includes a discussion of the topography of activity landscapes and the role that activity cliffs in these landscapes play in structure-activity studies.

Neuroprotective Effects of Exogenous Activin A on Oxygen-Glucose Deprivation in PC12 Cells

Directory of Open Access Journals (Sweden)

Zhong-Xin Xu

2011-12-01

Full Text Available Ischemic cerebrovascular disease is one of the most common causes of death in the World. Exogenous activin A (ActA protects neurons against toxicity and plays a central role in regulating the brain’s response to injury. In the present study, we investigated the mechanisms involved in the neuroprotective effects of ActA in a model of hypoxic-ischemic brain disease. We found that ActA could effectively increase the survival rate of PC12 cells and relieve oxygen-glucose deprivation (OGD damage. To clarify the neuroprotective mechanisms of ActA, the effects of ActA on the ActA/Smad pathway and on the up-regulation of inducible nitric oxide synthase (NOS and superoxide dismutase (SOD were investigated using OGD in PC12 cells. The results showed that ActA could increase the expression of activin receptor IIA (ActRIIA, Smad3 and Smad4 and that 50 ng/mL and 100 ng/mL of ActA could reduce NO levels and increase SOD activity by 78.9% and 79.9%, respectively. These results suggested that the neuroprotective effects of ActA in ischemia could be related to the activation of the ActA/Smad signaling pathway and to its anti-oxidant activities.

Bibliography of Soviet Laser Developments Number 57, January-February 1982.

Science.gov (United States)

1983-03-02

scientiarwn hungaricae APP (APTLB) Acta physica polonica BAPS (BAPTA) Bulletin de l’Academie Polonaise des Sciences. Serie des Sciences Techniques BIPC (BIPED...nonlinear absorption of light. Acta physica slovenia, no. 4, 1981, 249-255. (RZhF, 1/82, 1D1494) 263. Kurbatov, A.A., and T.Ya. Popova (193). Resonance...Nauka. 1982, 177 p. 133 IV. SOURCE ABBREVIATIONS (CIRC Codens) APC (APYCA) Acta physica et, chemica. Szeged APH (APAHA) Acta physica Academiae

BIOCHEMICAL AND MOLECULAR CHARACTERISTICS OF LISTERIA MONOCYTOGENES ISOLATES FROM A PROSTHETIC MITRAL HEART VALVE-BEARING PATIENT´S BLOOD CULTURES

Directory of Open Access Journals (Sweden)

Nilma Cintra Lea

2013-09-01

Full Text Available Background: In Brazil, listeriosis is not a notifiable disease; thus, the incidence of Brazilian cases remains unknown. Listeria monocytogenes is not always included in automated systems, and its detection depends on the high skill level of microbiology laboratory professionals. This paper describes the characteristics of L. monocytogenes isolates fortuitously obtained from an endocarditis case in Recife, PE, Brazil. Methods: Six bacterial isolates obtained from six blood cultures from a 28-year-old male bearing a prosthetic mitral heart valve were analyzed by PCR using primers specific of L. monocytogenes to confirm a presumptive identification, determine the serotype and presence of the virulence genes (inlA, inlB, inlC, inlJ, hly, plcA, actA, prfA in an attempt to determine the Listeria genotype by PCR-ribotyping. Results: The samples were identified as L. monocytogenes 4b. All investigated virulence genes were amplified by PCR, and the identity of the amplified segments was confirmed by sequencing. A deletion of 105 base pairs was detected in the actA gene. All of the samples generated the same PCR-ribotype pattern, clustered into a single ribotype, and were considered a single strain. Conclusion: L. monocytogenes infection should be considered in endocarditis differential diagnoses, especially among high-risk groups, due to its high pathogenicity and the environmental ubiquity.

Calvyn oor twyfel | Potgieter | Acta Theologica

African Journals Online (AJOL)

... sinful human nature, causing anxiety and conflict in the faithful. Although it is part and parcel of Christian life, he condemns it as opposed to the will of God. He does, however, also express his compassion with those suffering under this duress. God expects the faithful to actively resist temptations of doubt and uncertainty.

II Actas Congreso .¿Nuevos feminismos?

OpenAIRE

Pinyana i Garí, M. Carme

2005-01-01

ÍNDICE Presentación CONSOL AGUILAR RÓDENAS I. PONENCIAS La representación de la violencia / la violencia de la representación: De Jack el Destripador a Ciudad Juárez, pasando por la pantalla de la televisión,MARÍA RUIDO. Las apostillas al cuerpo: un ámbito de debates feministas, MERI TORRAS. Mujeres jóvenes y movimientos feministas: ¿Una nueva generación de feministas?,SHAMILLAH WILSON. La doble discriminación de las lesbianas,BEATRIZ GIMENO. II. MESAS REDONDAS ...

Praying Through Kenosis | Williams | Acta Theologica

African Journals Online (AJOL)

... means that prayer is a reality as it really affects God, and changes the future, and, on the other hand, retains the traditional view of God as totally sovereign, which includes his omniscience. Then, if God's approach to people is kenotic, the response of people to God, especially in prayer, should likewise be in the humility of

What is spirituality? | Waaijman | Acta Theologica

African Journals Online (AJOL)

This essay provides, first of all, a historical perspective on the nature of spirituality by investigating its early forms, followed by a discussion of two approaches in the last century. It then investigates three basic forms of spirituality, concluding with an overview of elements of spirituality.

Conformity in Christ | Waaijman | Acta Theologica

African Journals Online (AJOL)

This essay investigates the notion of conformity in Christ as it is part of a comprehensive, multilayered process of transformation. In the first part it focuses on the process of transformation in creation, re-creation, conformity, love and glory. In the second part it discusses transformation in Christ by looking at conformation and ...

Conformation analysis of trehalose. Molecular dynamics simulation and molecular mechanics

International Nuclear Information System (INIS)

Donnamaira, M.C.; Howard, E.I.; Grigera, J.R.

1992-09-01

Conformational analysis of the disaccharide trehalose is done by molecular dynamics and molecular mechanics. In spite of the different force fields used in each case, comparison between the molecular dynamics trajectories of the torsional angles of glycosidic linkage and energy conformational map shows a good agreement between both methods. By molecular dynamics it is observed a moderate mobility of the glycosidic linkage. The demands of computer time is comparable in both cases. (author). 6 refs, 4 figs

Změny využití krajiny u jihomoravských vodních nádrží

Czech Academy of Sciences Publication Activity Database

Havlíček, M.; Halas, Petr; Lacina, Jan; Mlejnková, H.

2014-01-01

Roč. 2014, č. 108 (2014), s. 25-35 ISSN 1805-921X Institutional support: RVO:68145535 Keywords : land use * water reservoir * vegetation Subject RIV: DE - Earth Magnetism, Geodesy, Geography http://www.vukoz.cz/acta/dokumenty/acta_108/Acta-108_komplet-cz.pdf

Conductance and activation energy for electron transport in series and parallel intramolecular circuits.

Science.gov (United States)

Hsu, Liang-Yan; Wu, Ning; Rabitz, Herschel

2016-11-30

We investigate electron transport through series and parallel intramolecular circuits in the framework of the multi-level Redfield theory. Based on the assumption of weak monomer-bath couplings, the simulations depict the length and temperature dependence in six types of intramolecular circuits. In the tunneling regime, we find that the intramolecular circuit rule is only valid in the weak monomer coupling limit. In the thermally activated hopping regime, for circuits based on two different molecular units M a and M b with distinct activation energies E act,a > E act,b , the activation energies of M a and M b in series are nearly the same as E act,a while those in parallel are nearly the same as E act,b . This study gives a comprehensive description of electron transport through intramolecular circuits from tunneling to thermally activated hopping. We hope that this work can motivate additional studies to design intramolecular circuits based on different types of building blocks, and to explore the corresponding circuit laws and the length and temperature dependence of conductance.

Endogenous protection derived from activin A/Smads transduction loop stimulated via ischemic injury in PC12 cells.

Science.gov (United States)

Mang, Jing; Mei, Chun-Li; Wang, Jiao-Qi; Li, Zong-Shu; Chu, Ting-Ting; He, Jin-Ting; Xu, Zhong-Xin

2013-10-17

Activin A (ActA), a member of transforming growth factor-beta (TGF-b) super- family, affects many cellular processes, including ischemic stroke. Though the neuroprotective effects of exogenous ActA on oxygen-glucose deprivation (OGD) injury have already been reported by us, the endogenous role of ActA remains poorly understood. To further define the role and mechanism of endogenous ActA and its signaling in response to acute ischemic damage, we used an OGD model in PC12 cells to simulate ischemic injury on neurons in vitro. Cells were pre-treated by monoclonal antibody against activin receptor type IIA (ActRII-Ab). We found that ActRII-Ab augments ischemic injury in PC12 cells. Further, the extracellular secretion of ActA as well as phosphorylation of smad3 in PC12 cells was also up-regulated by OGD, but suppressed by ActRII-Ab. Taken together, our results show that ActRII-Ab may augment ischemic injury via blocking of transmembrane signal transduction of ActA, which confirmed the existence of endogenous neuroprotective effects derived from the ActA/Smads pathway. ActRIIA plays an important role in transferring neuronal protective signals inside. It is highly possible that ActA transmembrance signaling is a part of the positive feed-back loop for extracellular ActA secretion.

Endogenous Protection Derived from Activin A/Smads Transduction Loop Stimulated via Ischemic Injury in PC12 Cells

Directory of Open Access Journals (Sweden)

Zhong-Xin Xu

2013-10-01

Full Text Available Activin A (ActA, a member of transforming growth factor-beta (TGF-b super- family, affects many cellular processes, including ischemic stroke. Though the neuroprotective effects of exogenous ActA on oxygen-glucose deprivation (OGD injury have already been reported by us, the endogenous role of ActA remains poorly understood. To further define the role and mechanism of endogenous ActA and its signaling in response to acute ischemic damage, we used an OGD model in PC12 cells to simulate ischemic injury on neurons in vitro. Cells were pre-treated by monoclonal antibody against activin receptor type IIA (ActRII-Ab. We found that ActRII-Ab augments ischemic injury in PC12 cells. Further, the extracellular secretion of ActA as well as phosphorylation of smad3 in PC12 cells was also up-regulated by OGD, but suppressed by ActRII-Ab. Taken together, our results show that ActRII-Ab may augment ischemic injury via blocking of transmembrane signal transduction of ActA, which confirmed the existence of endogenous neuroprotective effects derived from the ActA/Smads pathway. ActRIIA plays an important role in transferring neuronal protective signals inside. It is highly possible that ActA transmembrance signaling is a part of the positive feed-back loop for extracellular ActA secretion.

Basic molecular spectroscopy

CERN Document Server

Gorry, PA

1985-01-01

BASIC Molecular Spectroscopy discusses the utilization of the Beginner's All-purpose Symbolic Instruction Code (BASIC) programming language in molecular spectroscopy. The book is comprised of five chapters that provide an introduction to molecular spectroscopy through programs written in BASIC. The coverage of the text includes rotational spectra, vibrational spectra, and Raman and electronic spectra. The book will be of great use to students who are currently taking a course in molecular spectroscopy.

Biochemical and molecular characteristics of Listeria monocytogenes isolates from a prosthetic mitral heart valve-bearing patient´s blood cultures

Directory of Open Access Journals (Sweden)

Nilma Cintra Leal

2013-09-01

Full Text Available Background: In Brazil, listeriosis is not a notifiable disease; thus, the incidence of Brazilian cases remains unknown. Listeria monocytogenes is not always included in automated systems, and its detection depends on the high skill level of microbiology laboratory professionals. This paper describes the characteristics of L. monocytogenes isolates fortuitously obtained from an endocarditis case in Recife, PE, Brazil. Methods: Six bacterial isolates obtained from six blood cultures from a 28-year-old male bearing a prosthetic mitral heart valve were analyzed by PCR using primers specific of L. monocytogenes to confirm a presumptive identification, determine the serotype and presence of the virulence genes (inlA, inlB, inlC, inlJ, hly, plcA, actA, prfA in an attempt to determine the Listeria genotype by PCR-ribotyping. Results: The samples were identified as L. monocytogenes 4b. All investigated virulence genes were amplified by PCR, and the identity of the amplified segments was confirmed by sequencing. A deletion of 105 base pairs was detected in the actA gene. All of the samples generated the same PCR-ribotype pattern, clustered into a single ribotype, and were considered a single strain. Conclusion: L. monocytogenes infection should be considered in endocarditis differential diagnoses, especially among high-risk groups, due to its high pathogenicity and the environmental ubiquity.

Artificial molecular motors

NARCIS (Netherlands)

Kassem, Salma; van Leeuwen, Thomas; Lubbe, Anouk S.; Wilson, Miriam R.; Feringa, Ben L.; Leigh, David A.

2017-01-01

Motor proteins are nature's solution for directing movement at the molecular level. The field of artificial molecular motors takes inspiration from these tiny but powerful machines. Although directional motion on the nanoscale performed by synthetic molecular machines is a relatively new

Mexican hat curve for hydrogen and antihydrogen-states in natural atom H

CERN Document Server

Van Hooydonk, G

2004-01-01

Molecular band spectra as well as atomic line spectra reveal a left-right symmetry for atoms (Van Hooydonk, Spectrochim. Acta A, 2000, 56, 2273 and CERN-Ext-2002-041). We now extract a Mexican hat shaped or double well curve from the line spectrum (Lyman ns1/2 singlets) of natural atom H. An H CSB theory and its oscillator contribution (1-0.5pi/n)esp2/nexp2 lead to unprecedented results for antihydrogen physics, ahead of the CERN AD-project on artificial antihydrogen.

Endogenous Protection Derived from Activin A/Smads Transduction Loop Stimulated via Ischemic Injury in PC12 Cells

OpenAIRE

Mang, Jing; Mei, Chun-Li; Wang, Jiao-Qi; Li, Zong-Shu; Chu, Ting-Ting; He, Jin-Ting; Xu, Zhong-Xin

2013-01-01

Activin A (ActA), a member of transforming growth factor-beta (TGF-b) super- family, affects many cellular processes, including ischemic stroke. Though the neuroprotective effects of exogenous ActA on oxygen-glucose deprivation (OGD) injury have already been reported by us, the endogenous role of ActA remains poorly understood. To further define the role and mechanism of endogenous ActA and its signaling in response to acute ischemic damage, we used an OGD model in PC12 cells to simulate isch...

Molecular hematology

National Research Council Canada - National Science Library

Provan, Drew; Gribben, John

2010-01-01

... The molecular basis of hemophilia, 219 Paul LF Giangrande 4 The genetics of acute myeloid leukemias, 42 Carolyn J Owen & Jude Fitzgibbon 19 The molecular basis of von Willebrand disease, 233 Luciano Baronc...

Molecular Electronics

DEFF Research Database (Denmark)

Jennum, Karsten Stein

This thesis includes the synthesis and characterisation of organic compounds designed for molecular electronics. The synthesised organic molecules are mainly based on two motifs, the obigo(phenyleneethynylenes) (OPE)s and tetrathiafulvalene (TTF) as shown below. These two scaffolds (OPE and TTF......) are chemically merged together to form cruciform-like structures that are an essential part of the thesis. The cruciform molecules were subjected to molecular conductance measurements to explore their capability towards single-crystal field-effect transistors (Part 1), molecular wires, and single electron......, however, was obtained by a study of a single molecular transistor. The investigated OPE5-TTF compound was captured in a three-terminal experiment, whereby manipulation of the molecule’s electronic spin was possible in different charge states. Thus, we demonstrated how the cruciform molecules could...

Spiers Memorial Lecture. Molecular mechanics and molecular electronics.

Science.gov (United States)

Beckman, Robert; Beverly, Kris; Boukai, Akram; Bunimovich, Yuri; Choi, Jang Wook; DeIonno, Erica; Green, Johnny; Johnston-Halperin, Ezekiel; Luo, Yi; Sheriff, Bonnie; Stoddart, Fraser; Heath, James R

2006-01-01

We describe our research into building integrated molecular electronics circuitry for a diverse set of functions, and with a focus on the fundamental scientific issues that surround this project. In particular, we discuss experiments aimed at understanding the function of bistable rotaxane molecular electronic switches by correlating the switching kinetics and ground state thermodynamic properties of those switches in various environments, ranging from the solution phase to a Langmuir monolayer of the switching molecules sandwiched between two electrodes. We discuss various devices, low bit-density memory circuits, and ultra-high density memory circuits that utilize the electrochemical switching characteristics of these molecules in conjunction with novel patterning methods. We also discuss interconnect schemes that are capable of bridging the micrometre to submicrometre length scales of conventional patterning approaches to the near-molecular length scales of the ultra-dense memory circuits. Finally, we discuss some of the challenges associated with fabricated ultra-dense molecular electronic integrated circuits.

The Geology of Yemen: An Annotated Bibliography of Yemen’s Geology, Geography and Earth Science

Science.gov (United States)

2012-01-01

Sobreexplotacion De Acuiferos; Actas; Ponencias, Comunicaciones y Resumenes De Posters. XXIII International Congress on Aquifer Overexploitation...Overexploitation of Groundwater Resources in Wadi Hadramaut; XXIII Congreso Internacional Sobreexplotacion De Acuiferos; Actas; Ponencias, Comunicaciones y...de Acuiferos; Actas; Ponencias, Comunicaciones y Resumenes De Posters. XXIII International Congress on Aquifer Overexploitation; Proceedings

Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum.

Science.gov (United States)

1984-05-31

Rubaszewska, and E. Kirkor-Kaminska, Acta Physica Polonica A 54, 767 (1978). (3) W. Rettig, J. Luminescence 26, 21 (1980). (4) W. Rettig and E. Lippert...J. W. Llnnett, Proc. Roy. Soc. 156A, 108 (1936). (9) A. Terenin and N. Prlleshajewa, Acta Physlcochim. I, 759 (1935). (10) C. John, P. Chandra, and...R. J. Capwell, Spec. Acta 27A, 1113 (1971). (4) F. A. Miller and J. A. Wolanin, Spec. Acta 31A, 1427 (1975). (5) J. M. Preses, R. E. Weston, Jr

Molecular fountain.

Energy Technology Data Exchange (ETDEWEB)

Strecker, Kevin E.; Chandler, David W.

2009-09-01

A molecular fountain directs slowly moving molecules against gravity to further slow them to translational energies that they can be trapped and studied. If the molecules are initially slow enough they will return some time later to the position from which they were launched. Because this round trip time can be on the order of a second a single molecule can be observed for times sufficient to perform Hz level spectroscopy. The goal of this LDRD proposal was to construct a novel Molecular Fountain apparatus capable of producing dilute samples of molecules at near zero temperatures in well-defined user-selectable, quantum states. The slowly moving molecules used in this research are produced by the previously developed Kinematic Cooling technique, which uses a crossed atomic and molecular beam apparatus to generate single rotational level molecular samples moving slowly in the laboratory reference frame. The Kinematic Cooling technique produces cold molecules from a supersonic molecular beam via single collisions with a supersonic atomic beam. A single collision of an atom with a molecule occurring at the correct energy and relative velocity can cause a small fraction of the molecules to move very slowly vertically against gravity in the laboratory. These slowly moving molecules are captured by an electrostatic hexapole guiding field that both orients and focuses the molecules. The molecules are focused into the ionization region of a time-of-flight mass spectrometer and are ionized by laser radiation. The new molecular fountain apparatus was built utilizing a new design for molecular beam apparatus that has allowed us to miniaturize the apparatus. This new design minimizes the volumes and surface area of the machine allowing smaller pumps to maintain the necessary background pressures needed for these experiments.

Molecular Formula and Molecular Weight - NBDC NikkajiRDF | LSDB Archive [Life Science Database Archive metadata

Lifescience Database Archive (English)

Full Text Available List Contact us NBDC NikkajiRDF Molecular Formula and Molecular Weight Data detail Data name Molecular Formula and Molecul...- Description of data contents This RDF data includes molecular formula and molecular weight of chemical sub...ikkajiRDF_MFMW.tar.gz File size: 404 MB Simple search URL - Data acquisition method The data was converted from data of molecul...ar formulas and molecular weights in Basic Information ( http://dbarchive.biosciencedbc.j... Policy | Contact Us Molecular Formula and Molecular Weight - NBDC NikkajiRDF | LSDB Archive ...

Molecular digital pathology: progress and potential of exchanging molecular data.

Science.gov (United States)

Roy, Somak; Pfeifer, John D; LaFramboise, William A; Pantanowitz, Liron

2016-09-01

Many of the demands to perform next generation sequencing (NGS) in the clinical laboratory can be resolved using the principles of telepathology. Molecular telepathology can allow facilities to outsource all or a portion of their NGS operation such as cloud computing, bioinformatics pipelines, variant data management, and knowledge curation. Clinical pathology laboratories can electronically share diverse types of molecular data with reference laboratories, technology service providers, and/or regulatory agencies. Exchange of electronic molecular data allows laboratories to perform validation of rare diseases using foreign data, check the accuracy of their test results against benchmarks, and leverage in silico proficiency testing. This review covers the emerging subject of molecular telepathology, describes clinical use cases for the appropriate exchange of molecular data, and highlights key issues such as data integrity, interoperable formats for massive genomic datasets, security, malpractice and emerging regulations involved with this novel practice.

Molecular geometry

CERN Document Server

Rodger, Alison

1995-01-01

Molecular Geometry discusses topics relevant to the arrangement of atoms. The book is comprised of seven chapters that tackle several areas of molecular geometry. Chapter 1 reviews the definition and determination of molecular geometry, while Chapter 2 discusses the unified view of stereochemistry and stereochemical changes. Chapter 3 covers the geometry of molecules of second row atoms, and Chapter 4 deals with the main group elements beyond the second row. The book also talks about the complexes of transition metals and f-block elements, and then covers the organometallic compounds and trans

What Will They Learn? 2012-13. A Survey of Core Requirements at Our Nation's Colleges and Universities

Science.gov (United States)

Kempson, Lauri; Bako, Tom; Lewin, Greg

2012-01-01

The American Council of Trustees and Alumni (ACTA) has released "What Will They Learn? 2012-13," the fourth edition, evaluating the general education requirements at 1,070 colleges and universities. Unlike other college rankings, ACTA does not consider an institution's wealth, prestige, or popularity. Rather, ACTA rates institutions…

Computer aided molecular design with combined molecular modeling and group contribution

DEFF Research Database (Denmark)

Harper, Peter Mathias; Gani, Rafiqul; Kolar, Petr

1999-01-01

Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on th......Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures...

Molecular Pathogenesis and Diagnostic, Prognostic and Predictive Molecular Markers in Sarcoma.

Science.gov (United States)

Mariño-Enríquez, Adrián; Bovée, Judith V M G

2016-09-01

Sarcomas are infrequent mesenchymal neoplasms characterized by notable morphological and molecular heterogeneity. Molecular studies in sarcoma provide refinements to morphologic classification, and contribute diagnostic information (frequently), prognostic stratification (rarely) and predict therapeutic response (occasionally). Herein, we summarize the major molecular mechanisms underlying sarcoma pathogenesis and present clinically useful diagnostic, prognostic and predictive molecular markers for sarcoma. Five major molecular alterations are discussed, illustrated with representative sarcoma types, including 1. the presence of chimeric transcription factors, in vascular tumors; 2. abnormal kinase signaling, in gastrointestinal stromal tumor; 3. epigenetic deregulation, in chondrosarcoma, chondroblastoma, and other tumors; 4. deregulated cell survival and proliferation, due to focal copy number alterations, in dedifferentiated liposarcoma; 5. extreme genomic instability, in conventional osteosarcoma as a representative example of sarcomas with highly complex karyotype. Copyright © 2016 Elsevier Inc. All rights reserved.

Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions

Czech Academy of Sciences Publication Activity Database

Zobač, Vladimír; Lewis, J.P.; Jelínek, Pavel

2016-01-01

Roč. 27, č. 28 (2016), 1-8, č. článku 285202. ISSN 0957-4484 R&D Projects: GA ČR(CZ) GA14-02079S Institutional support: RVO:68378271 Keywords : non-adiabatic molecular dynamics * molecular junctions * molecular switches * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.440, year: 2016

Molecular Population Genetics.

Science.gov (United States)

Casillas, Sònia; Barbadilla, Antonio

2017-03-01

Molecular population genetics aims to explain genetic variation and molecular evolution from population genetics principles. The field was born 50 years ago with the first measures of genetic variation in allozyme loci, continued with the nucleotide sequencing era, and is currently in the era of population genomics. During this period, molecular population genetics has been revolutionized by progress in data acquisition and theoretical developments. The conceptual elegance of the neutral theory of molecular evolution or the footprint carved by natural selection on the patterns of genetic variation are two examples of the vast number of inspiring findings of population genetics research. Since the inception of the field, Drosophila has been the prominent model species: molecular variation in populations was first described in Drosophila and most of the population genetics hypotheses were tested in Drosophila species. In this review, we describe the main concepts, methods, and landmarks of molecular population genetics, using the Drosophila model as a reference. We describe the different genetic data sets made available by advances in molecular technologies, and the theoretical developments fostered by these data. Finally, we review the results and new insights provided by the population genomics approach, and conclude by enumerating challenges and new lines of inquiry posed by increasingly large population scale sequence data. Copyright © 2017 Casillas and Barbadilla.

Spintronics: The molecular way

Science.gov (United States)

Cornia, Andrea; Seneor, Pierre

2017-05-01

Molecular spintronics is an interdisciplinary field at the interface between organic spintronics, molecular magnetism, molecular electronics and quantum computing, which is advancing fast and promises large technological payoffs.

Molecular Modeling

Indian Academy of Sciences (India)

Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 5. Molecular Modeling: A Powerful Tool for Drug Design and Molecular Docking. Rama Rao Nadendla. General Article Volume 9 Issue 5 May 2004 pp 51-60. Fulltext. Click here to view fulltext PDF. Permanent link:

Cardiovascular Molecular Imaging

International Nuclear Information System (INIS)

Lee, Kyung Han

2009-01-01

Molecular imaging strives to visualize processes in living subjects at the molecular level. Monitoring biochemical processes at this level will allow us to directly track biological processes and signaling events that lead to pathophysiological abnormalities, and help make personalized medicine a reality by allowing evaluation of therapeutic efficacies on an individual basis. Although most molecular imaging techniques emerged from the field of oncology, they have now gradually gained acceptance by the cardiovascular community. Hence, the availability of dedicated high-resolution small animal imaging systems and specific targeting imaging probes is now enhancing our understanding of cardiovascular diseases and expediting the development of newer therapies. Examples include imaging approaches to evaluate and track the progress of recent genetic and cellular therapies for treatment of myocardial ischemia. Other areas include in vivo monitoring of such key molecular processes as angiogenesis and apoptosis. Cardiovascular molecular imaging is already an important research tool in preclinical experiments. The challenge that lies ahead is to implement these techniques into the clinics so that they may help fulfill the promise of molecular therapies and personalized medicine, as well as to resolve disappointments and controversies surrounding the field

Contributions to advances in blend pellet products (BPP) research on molecular structure and molecular nutrition interaction by advanced synchrotron and globar molecular (Micro)spectroscopy.

Science.gov (United States)

Guevara-Oquendo, Víctor H; Zhang, Huihua; Yu, Peiqiang

2018-04-13

To date, advanced synchrotron-based and globar-sourced techniques are almost unknown to food and feed scientists. There has been little application of these advanced techniques to study blend pellet products at a molecular level. This article aims to provide recent research on advanced synchrotron and globar vibrational molecular spectroscopy contributions to advances in blend pellet products research on molecular structure and molecular nutrition interaction. How processing induced molecular structure changes in relation to nutrient availability and utilization of the blend pellet products. The study reviews Utilization of co-product components for blend pellet product in North America; Utilization and benefits of inclusion of pulse screenings; Utilization of additives in blend pellet products; Application of pellet processing in blend pellet products; Conventional evaluation techniques and methods for blend pellet products. The study focus on recent applications of cutting-edge vibrational molecular spectroscopy for molecular structure and molecular structure association with nutrient utilization in blend pellet products. The information described in this article gives better insight on how advanced molecular (micro)spectroscopy contributions to advances in blend pellet products research on molecular structure and molecular nutrition interaction.

Theoretical molecular biophysics

CERN Document Server

Scherer, Philipp O J

2017-01-01

This book gives an introduction to molecular biophysics. It starts from material properties at equilibrium related to polymers, dielectrics and membranes. Electronic spectra are developed for the understanding of elementary dynamic processes in photosynthesis including proton transfer and dynamics of molecular motors. Since the molecular structures of functional groups of bio-systems were resolved, it has become feasible to develop a theory based on the quantum theory and statistical physics with emphasis on the specifics of the high complexity of bio-systems. This introduction to molecular aspects of the field focuses on solvable models. Elementary biological processes provide as special challenge the presence of partial disorder in the structure which does not destroy the basic reproducibility of the processes. Apparently the elementary molecular processes are organized in a way to optimize the efficiency. Learning from nature by means exploring the relation between structure and function may even help to b...

Hybné síly dlouhodobých proměn industrializované krajiny (Případová studie Hrušov)

Czech Academy of Sciences Publication Activity Database

Martinát, Stanislav; Dvořák, Petr; Klusáček, Petr; Kunc, Josef; Havlíček, M.

2014-01-01

Roč. 106, č. 106 (2014), s. 35-44 ISSN 1805-921X R&D Projects: GA MŠk EE2.3.20.0025 Institutional support: RVO:68145535 Keywords : Hrušov * Ostrava * industrial landscape * deindustrialisation * brownfields Subject RIV: DE - Earth Magnetism, Geodesy, Geography http://www.vukoz.cz/acta/dokumenty/acta_106/Acta-106_komplet-cz.pdf

Bibliography of Soviet Laser Developments, Number 90, July-August 1987

Science.gov (United States)

1988-06-27

Acta physica polonica . Series A AUONA Acta Universitatis Palackianae Olomucensis. Facultas rerum naturalium. Physica (Olomouc) AVMEB Avtometriya (CTC...translation available) AENGA Atomnaya energiya (CTC) AKZHA Akusticheskiy zhurnal (CTC) APSVC Acta physica slovaca ARAKB Archiwum akustyki (Warsaw) ATPLB...khimiya, mekhanika (Moskva) PRTEA Pribory i tekhnika eksperimenta (CTC) 136 PSSAB Physica status solidi (A). Applied Research (GDR) PSSBB Physica status

Thermally driven molecular linear motors - A molecular dynamics study

DEFF Research Database (Denmark)

Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard Lawrence

2009-01-01

We conduct molecular dynamics simulations of a molecular linear motor consisting of coaxial carbon nanotubes with a long outer carbon nanotube confining and guiding the motion of an inner short, capsule-like nanotube. The simulations indicate that the motion of the capsule can be controlled by th...

An ab initio molecular

Indian Academy of Sciences (India)

mechanisms of two molecular crystals: An ab initio molecular dynamics ... for Computation in Molecular and Materials Science and Department of Chemistry, School of ..... NSAF Foundation of National Natural Science Foun- ... Matter 14 2717.

Teaching molecular genetics: Chapter 1--Background principles and methods of molecular biology.

Science.gov (United States)

Knoers, Nine V A M; Monnens, Leo A H

2006-02-01

In this first chapter of the series "Teaching molecular genetics," an introduction to molecular genetics is presented. We describe the structure of DNA and genes and explain in detail the central dogma of molecular biology, that is, the flow of genetic information from DNA via RNA to polypeptide (protein). In addition, several basic and frequently used general molecular tools, such as restriction enzymes, Southern blotting, DNA amplification and sequencing are discussed, in order to lay the foundations for the forthcoming chapters.

Teaching molecular genetics: Chapter 1--Background principles and methods of molecular biology.

NARCIS (Netherlands)

Knoers, N.V.A.M.; Monnens, L.A.H.

2006-01-01

In this first chapter of the series "Teaching molecular genetics," an introduction to molecular genetics is presented. We describe the structure of DNA and genes and explain in detail the central dogma of molecular biology, that is, the flow of genetic information from DNA via RNA to polypeptide

EDITORIAL: Molecular switches at surfaces Molecular switches at surfaces

Science.gov (United States)

Weinelt, Martin; von Oppen, Felix

2012-10-01

In nature, molecules exploit interaction with their environment to realize complex functionalities on the nanometer length scale. Physical, chemical and/or biological specificity is frequently achieved by the switching of molecules between microscopically different states. Paradigmatic examples are the energy production in proton pumps of bacteria or the signal conversion in human vision, which rely on switching molecules between different configurations or conformations by external stimuli. The remarkable reproducibility and unparalleled fatigue resistance of these natural processes makes it highly desirable to emulate nature and develop artificial systems with molecular functionalities. A promising avenue towards this goal is to anchor the molecular switches at surfaces, offering new pathways to control their functional properties, to apply electrical contacts, or to integrate switches into larger systems. Anchoring at surfaces allows one to access the full range from individual molecular switches to self-assembled monolayers of well-defined geometry and to customize the coupling between molecules and substrate or between adsorbed molecules. Progress in this field requires both synthesis and preparation of appropriate molecular systems and control over suitable external stimuli, such as light, heat, or electrical currents. To optimize switching and generate function, it is essential to unravel the geometric structure, the electronic properties and the dynamic interactions of the molecular switches on surfaces. This special section, Molecular Switches at Surfaces, collects 17 contributions describing different aspects of this research field. They analyze elementary processes, both in single molecules and in ensembles of molecules, which involve molecular switching and concomitant changes of optical, electronic, or magnetic properties. Two topical reviews summarize the current status, including both challenges and achievements in the field of molecular switches on

Tetrodotoxin-induced conduction blockade is prolonged by hyaluronic acid with and without bupivacaine [Corrected from: Acta Anaesthesiol Scand 48 (1), 2004, 128-134

NARCIS (Netherlands)

Stevens, M. F.; Hoppe, M.; Holthusen, H.; Lipfert, P.

2004-01-01

BACKGROUND: In isolated nerves, tetrodotoxin (TTX) blocks nerve conduction longer than bupivacaine. In vivo, however, both substances block nerve conduction to an equal duration, presumably because the hydrophilic TTX binds only weakly to the perineural tissue. High molecular weight hyaluronic acid

Molecular markers for use in plant molecular breeding and germplasm evaluation

International Nuclear Information System (INIS)

Edwards, J.D.; McCouch, S.R.

2007-01-01

A number of molecular marker technologies exist, each with different advantages and disadvantages. When available, genome sequence allows for the development of greater numbers and higher quality molecular markers. When genome sequence is limited in the organism of interest, related species may serve as sources of molecular markers. Some molecular marker technologies combine the discovery and assay of DNA sequence variations, and therefore can be used in species without the need for prior sequence information and up-front investment in marker development. As a prerequisite for marker-assisted selection (MAS), there must be a known association between genetic markers and genes affecting the phenotype to be modified. Comparative databases can facilitate the transfer of knowledge of genetic marker-phenotype association across species so that discoveries in one species may be applied to many others. Further genomics research and reductions in the costs associated with molecular markers will continue to provide new opportunities to employ MAS. (author)

Photon Upconversion and Molecular Solar Energy Storage by Maximizing the Potential of Molecular Self-Assembly.

Science.gov (United States)

Kimizuka, Nobuo; Yanai, Nobuhiro; Morikawa, Masa-Aki

2016-11-29

The self-assembly of functional molecules into ordered molecular assemblies and the fulfillment of potentials unique to their nanotomesoscopic structures have been one of the central challenges in chemistry. This Feature Article provides an overview of recent progress in the field of molecular self-assembly with the focus on the triplet-triplet annihilation-based photon upconversion (TTA-UC) and supramolecular storage of photon energy. On the basis of the integration of molecular self-assembly and photon energy harvesting, triplet energy migration-based TTA-UC has been achieved in varied molecular systems. Interestingly, some molecular self-assemblies dispersed in solution or organogels revealed oxygen barrier properties, which allowed TTA-UC even under aerated conditions. The elements of molecular self-assembly were also introduced to the field of molecular solar thermal fuel, where reversible photoliquefaction of ionic crystals to ionic liquids was found to double the molecular storage capacity with the simultaneous pursuit of switching ionic conductivity. A future prospect in terms of innovating molecular self-assembly toward molecular systems chemistry is also discussed.

Site-discrimination by molecular imposters at dissymmetric molecular crystal surfaces

Science.gov (United States)

Poloni, Laura N.

The organization of atoms and molecules into crystalline forms is ubiquitous in nature and has been critical to the development of many technologies on which modern society relies. Classical crystal growth theory can describe atomic crystal growth, however, a description of molecular crystal growth is lacking. Molecular crystals are often characterized by anisotropic intermolecular interactions and dissymmetric crystal surfaces with anisotropic growth rates along different crystallographic directions. This thesis describes combination of experimental and computational techniques to relate crystal structure to surface structure and observed growth rates. Molecular imposters, also known as tailor-made impurities, can be used to control crystal growth for practical applications such as inhibition of pathological crystals, but can also be used to understand site specificity at crystal growth surfaces. The first part of this thesis builds on previous real-time in situ atomic force microscopy (AFM) observations of dislocation-actuated growth on the morphologically significant face of hexagonal L-cystine crystals, which aggregate in vivo to form kidney stones in patients suffering from cystinuria. The inhibitory effect of various L-cystine structural mimics (a.k.a. molecular imposters) was investigated through experimental and computational methods to identify the key structural factors responsible for molecular recognition between molecular imposters and L-cystine crystal surface sites. The investigation of L-cystine crystal growth in the presence of molecular imposters through a combination of kinetic analysis using in situ AFM, morphology analysis and birefringence measurements of bulk crystals, and molecular modeling of imposter binding to energetically inequivalent surface sites revealed that different molecular imposters inhibited crystal growth by a Cabrera-Vermilyea pinning mechanism and that imposters bind to a single binding site on the dissymmetric {1000} L

Crossed molecular beams

International Nuclear Information System (INIS)

Lee, Y.T.

1976-01-01

Research activities with crossed molecular beams at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: scattering of Ar*, Kr*, with Xe; metastable rare gas interactions, He* + H 2 ; an atomic and molecular halogen beam source; a crossed molecular beam study of the Cl + Br 2 → BrCl + Br reaction; O( 3 P) reaction dynamics, development of the high pressure plasma beam source; energy randomization in the Cl + C 2 H 3 Br → Br + C 2 H 3 Cl reaction; high resolution photoionization studies of NO and ICl; photoionization of (H 2 O)/sub n/ and (NH 3 ) 2 ; photoionization mass spectroscopy of NH 3 + and O 3 + ; photo fragmentation of bromine; and construction of chemiluminescence-laser fluorescence crossed molecular beam machine

Digitotalar dysmorphism: Molecular elucidation

African Journals Online (AJOL)

obtained for molecular studies. Since the distal arthrogryposes (DAs) are genetically heterogeneous, an unbiased approach to mutation ... Diseases and Molecular Medicine, Department of Pathology, Faculty of Health Sciences, University of Cape Town, South Africa, with an interest in molecular genetics of connective ...

Magnetismo Molecular (Molecular Magentism)

Energy Technology Data Exchange (ETDEWEB)

Reis, Mario S [Universidade Federal Fluminense, Brasil; Moreira Dos Santos, Antonio F [ORNL

2010-07-01

The new synthesis processes in chemistry open a new world of research, new and surprising materials never before found in nature can now be synthesized and, as a wonderful result, observed a series of physical phenomena never before imagined. Among these are many new materials the molecular magnets, the subject of this book and magnetic properties that are often reflections of the quantum behavior of these materials. Aside from the wonderful experience of exploring something new, the theoretical models that describe the behavior these magnetic materials are, in most cases, soluble analytically, which allows us to know in detail the physical mechanisms governing these materials. Still, the academic interest in parallel this subject, these materials have a number of properties that are promising to be used in technological devices, such as in computers quantum magnetic recording, magnetocaloric effect, spintronics and many other devices. This volume will journey through the world of molecular magnets, from the structural description of these materials to state of the art research.

Molecular Diagnostics

OpenAIRE

Choe, Hyonmin; Deirmengian, Carl A.; Hickok, Noreen J.; Morrison, Tiffany N.; Tuan, Rocky S.

2015-01-01

Orthopaedic infections are complex conditions that require immediate diagnosis and accurate identification of the causative organisms to facilitate appropriate management. Conventional methodologies for diagnosis of these infections sometimes lack accuracy or sufficient rapidity. Current molecular diagnostics are an emerging area of bench-to-bedside research in orthopaedic infections. Examples of promising molecular diagnostics include measurement of a specific biomarker in the synovial fluid...

Molecular genetics

International Nuclear Information System (INIS)

Parkinson, D.R.; Krontiris, T.G.

1986-01-01

In this chapter the authors review new findings concerning the molecular genetics of malignant melanoma in the context of other information obtained from clinical, epidemiologic, and cytogenetic studies in this malignancy. These new molecular approaches promise to provide a more complete understanding of the mechanisms involved in the development of melanoma, thereby suggesting new methods for its treatment and prevention

General perspectives for molecular nuclear imaging

International Nuclear Information System (INIS)

Chung, June Key

2004-01-01

Molecular imaging provides a visualization of normal as well as abnormal cellular processes at a molecular or genetic level rather than at an anatomical level. Conventional medical imaging methods utilize the imaging signals produced by nonspecific physico-chemical interaction. However, molecular imaging methods utilize the imaging signals derived from specific cellular or molecular events. Because molecular and genetic changes precede anatomical change in the course of disease development, molecular imaging can detect early events in disease progression. In the near future, through molecular imaging we can understand basic mechanisms of disease, and diagnose earlier and, subsequently, treat earlier intractable disease such as cancer, neuro-degenerative diseases, and immunologic disorders. In beginning period, nuclear medicine started as a molecular imaging, and has had a leading role in the field of molecular imaging. But recently molecular imaging has been rapidly developed. Besides nuclear imaging, molecular imaging methods such as optical imaging, magnetic resonance imaging are emerging. Each imaging modalities have their advantages and weaknesses. The opportunities from molecular imaging look bright. We should try nuclear medicine continues to have a leading role in molecular imaging

Complexation of carboxylate on smectite surfaces.

Science.gov (United States)

Liu, Xiandong; Lu, Xiancai; Zhang, Yingchun; Zhang, Chi; Wang, Rucheng

2017-07-19

We report a first principles molecular dynamics (FPMD) study of carboxylate complexation on clay surfaces. By taking acetate as a model carboxylate, we investigate its inner-sphere complexes adsorbed on clay edges (including (010) and (110) surfaces) and in interlayer space. Simulations show that acetate forms stable monodentate complexes on edge surfaces and a bidentate complex with Ca 2+ in the interlayer region. The free energy calculations indicate that the complexation on edge surfaces is slightly more stable than in interlayer space. By integrating pK a s and desorption free energies of Al coordinated water calculated previously (X. Liu, X. Lu, E. J. Meijer, R. Wang and H. Zhou, Geochim. Cosmochim. Acta, 2012, 81, 56-68; X. Liu, J. Cheng, M. Sprik, X. Lu and R. Wang, Geochim. Cosmochim. Acta, 2014, 140, 410-417), the pH dependence of acetate complexation has been revealed. It shows that acetate forms inner-sphere complexes on (110) in a very limited mildly acidic pH range while it can complex on (010) in the whole common pH range. The results presented in this study form a physical basis for understanding the geochemical processes involving clay-organics interactions.

The Structure and Infrastructure of Chinese Science and Technology

Science.gov (United States)

2006-01-01

Series C-Life Sciences 38 Theoretical And Applied Genetics 32 Journal Of Forensic Sciences 31 Febs Letters 31 Acta Botanica Sinica 30 Protein...A1-18 – Journals Containing Most Crops Papers JOURNAL #PAPERS Acta Botanica Sinica 233 Chinese Science Bulletin 128 Theoretical And Applied...physiological VEGETABLES; QUALITY; ACTA BOTANICA SINICA BIOLOGICAL & MEDICAL SCIENCES STRESS PHYSIOLOGY 6.3 5 2 19 16 212 To extract v Investiga

Bibliography of Soviet Laser Developments, September-October 1987

Science.gov (United States)

1988-10-01

akustyki (Warsaw) ATPLB Acta physica polonica . Series A AVMEB Avtometriya (CTC) BITOA Bild und Ton (East Berlin) CICWIPla International Congress on Waves and... Acta Academiae Paedagogicae Szegediensis. Seria physica , chemica, mathematica. 1985, 3-13. (RZFZA, 87/10L936). 199. Vasil’yev, N.F. (SFTI). Theory of the...translation available) AENGA Atomnaya energiya (CTC) AKZHA Akusticheskiy zhurnal (CTC) APHUE Acta physica hungarica (Budapest) ARAKB Archiwum

Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing.

Science.gov (United States)

Clemente-Juan, Juan M; Coronado, Eugenio; Gaita-Ariño, Alejandro

2012-11-21

In this review we discuss the relevance of polyoxometalate (POM) chemistry to provide model objects in molecular magnetism. We present several potential applications in nanomagnetism, in particular, in molecular spintronics and quantum computing.

Acta Theologica 2010 Supplementum 13 Second Edition

African Journals Online (AJOL)

2009-12-21

64) occurs, with an a-theoretical understanding in which the greatest .... recognised qualitative research methods, are further mapped out, with specific ..... pertaining to pastoral care, the focus in the case of futures studies is the.

Corruption: How should Christians respond? | Theron | Acta ...

African Journals Online (AJOL)

The results of the 2010 Corruption Perceptions Index of Transparency International indicate the seriousness of the worldwide corruption problem. Although recent decades have witnessed a global public awareness and an increase in attempts to eradicate corruption, it is an ongoing problem. It is evident that legislation is ...

Discernment in 1 Thessalonians | Sciberras | Acta Theologica

African Journals Online (AJOL)

This article analyses Paul's use of δοκιμάζειν in 1 Thessalonians 5:21 within the context of verbs for discernment (δοκιμάζειν, πειράζειν, διακρίνειν and their cognates). It discusses Paul's use of these verbs against the background of discernment in the Septuaginta. Paul's own understanding of discernment is then further ...

Acta Neuropsychiatrica; Tijdschrift voor een hedendaagse neuropsychiatrie.

Science.gov (United States)

Verhey, F H

1989-09-01

Samenvatting De psychiatrie benist op een evenwichtige combinatie van gedragswetenschappelijke (ontwikkelingspsychologische en sociale) en natuurwetenschappelijke (neuropsychiatri-sche) dementen. Ofschoon klinici werkzaam in de gezondheidszorg er vaak in slaagden dit evenwicht rede-lijk te handhaven, werd de officiële psychiatrie tot voor kort meestal nogal modieus gedomineerd door een van deze deelgebieden. Uitgroei tot volwassenheid van de psychiatrie vraagt in deze fase om een aanvulling van de in de laatste decennien sterk tot de verbeelding sprekende psychologische en sociale dementen met de verworvenhe-den van een nieuwe neuropsychiatrie. Geschetst wordt waar uit deze verworvenheden bestaan en hoe deze effectief in de psychiatrische gezondheidszorg onderwijs en onderzoek ingebouwd kunnen worden. Het binnen de psychiatrie tot ontwikkeling brengen van een toegepaste klinische psychofysiologie van essentieel belang.

bladet. Acta Periodica Rerum Interiorum Bibliotecae Universitatis

DEFF Research Database (Denmark)

2007-01-01

Temanummer med billeder, interwievs og personaleberetninger om Syddansk Universitetsbiblioteks afdeling i Østergade i Odense 1968-2007. Redaktører m.m. Erik Hellerup Madsen og Søren Mogensen sammen med redaktørgruppen Projekt Fra Glemmebogen. Yderligere bidrag kan findes i Projekt Fra Glemmebogen....

Hippocrates: facts and fiction | Retief | Acta Theologica

African Journals Online (AJOL)

Hippocrates, the Father of Medicine, is reviewed as a historical person and in terms of his contribution to medicine in order to distinguish fact from fiction. Contemporary and later sources reveal that many (possibly untrue) legends accumulated around this enigmatic figure. The textual tradition and the composition of the ...

Acta Theologica - Vol 28, No 2 (2008)

African Journals Online (AJOL)

Le Saint Esprit a yci pourtrait au vif ... Calvin's understanding of the Holy Spirit's modus operandi in the life of believers in the light of the preface to his Commentary on the Psalms · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT. L Kayayan, 84-94 ...

Acta Structilia - Vol 24, No 2 (2017)

African Journals Online (AJOL)

Deciphering priority areas for improving project risk management through critical analysis of pertinent risks in the Zambian construction industry · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT. Chipozya Kosta Tembo-Silungwe, Nthatisi Khatleli, 1-43.

The death of Cleopatra | Retief | Acta Theologica

African Journals Online (AJOL)

Death occurred very rapidly and the bodies showed no recognisable snake bite wounds. Fatal viper bites are characteristically associated with prominent, swollen and haemorrhagic wounds. Cobras may cause rapid death in spite of minor bite wounds, but in order to kill three adults, the snake would have to be large.

Mystical Perspectives in Interreligious Dialogue | Waaijman | Acta ...

African Journals Online (AJOL)

The article reflects, first of all, on Paul's reaction to the questions and challenges of the Epicurean and Stoic philosophers in his audience that relates to this distinction. A second part will investigate the mystical unity of the unknowable God and his body language in Christ. In a third part some mystical perspectives on this ...

Acta Theologica - Vol 33, No 2 (2013)

African Journals Online (AJOL)

Entering the Corridors of Power: State and Church in the Reception History of Revelation · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT DOWNLOAD FULL ... When Kingdoms are Kingdoms no more: A social-scientific reading of the Mustard Seed (Lk 13:18-19) · EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT

Polymer friction Molecular Dynamics

DEFF Research Database (Denmark)

Sivebæk, Ion Marius; Samoilov, Vladimir N.; Persson, Bo N. J.

We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: a) polymer sliding against a hard substrate, and b) polymer sliding on polymer. In the first setup the shear stresses are relatively...... independent of molecular length. For polymer sliding on polymer the friction is significantly larger, and dependent on the molecular chain length. In both cases, the shear stresses are proportional to the squeezing pressure and finite at zero load, indicating an adhesional contribution to the friction force....

Molecular characteristics and virulence potential of Listeria monocytogenes isolates from Chinese food systems.

Science.gov (United States)

Chen, Jianshun; Luo, Xiaokai; Jiang, Lingli; Jin, Peijie; Wei, Wei; Liu, Dongyou; Fang, Weihuan

2009-02-01

In this study, we examined Listeria monocytogenes isolates from Chinese food sources in an attempt to gain further insights on the molecular characteristics and virulence potential of this important foodborne pathogen. Of the 88 L. monocytogenes food isolates recovered, 42 (47.7%) were of serovars 1/2a or 3a; 23 (26.1%) of serovars 1/2b or 3b; 15 (17.0%) of 1/2c or 3c; 6 (6.8%) of serovars 4b, 4d or 4e; and 2 (2.2%) of serovars 4a or 4c. In contrast to inlAB locus conserved in all serovars, internalin cluster between ascB and dapE varies with different serovars, with inlC2DE, inlGC2DE and inlGHE predominantly in serovars 1/2b or 4b, serovar 1/2a and serovar 1/2c. While inlF existed in all the inlGHE- and inlGC2DE-containing isolates but 17.4% of those having inlC2DE, lmo2026 existed in all the inlGHE-containing isolates but 20.0% of those bearing inlGC2DE, suggesting that inlF might have co-evolved with inlGC2DE and inlGHE while lmo2026 with inlGHE only. With the exception of serovar 4a isolate, most serovar isolates demonstrated remarkable ability to form plaques on L929 cells and produced significant mouse mortality irrespective of the internalin gene organization and whether an intact actA gene is present or not. These results indicate that majority of these food isolates may have the potential to cause human diseases if ingested via contaminated foods. Given that serovar 4b accounts for nearly half of human clinical listeriosis cases documented, the relative low proportion of serovar 4b food isolates suggests that this serovar is probably more tolerant of the adverse conditions in the host's stomach and/or more efficient in entering host cells than serovars 1/2a, 1/2b and 1/2c.

Molecular MR imaging

International Nuclear Information System (INIS)

Fleige, G.; Hamm, B.

2000-01-01

Basic medicobiological research in recent years has made rapid advances in the functional understanding of normal and pathological processes down to the molecular level. At the same time, various imaging modalities have developed from the depiction of organs to approaching the depiction of the cellular level and are about to make the visualization of molecular processes an established procedure. Besides other modalities like PET and near-infrared fluorescence, MR imaging offers some promising options for molecular imaging as well as some applications that have already been tested such as the visualization of enzyme activity, the depiction of the expression of certain genes, the visualization of surface receptors, or the specific demonstration of cells involved in the body's immune response. A major advantage of molecular magnetic resonance imaging (mMRI) over other more sensitive modalities is its high spatial resolution. However, the establishment of mMRI crucially relies on further improvements in resolution and the development of molecular markers for improving its sensitivity and specificity. The state of the art of mMRI is presented by giving a survey of the literature on experimental studies and reporting the results our study group obtained during investigation on gliomas. (orig.) [de

Extended mutation spectrum of Usher syndrome in Finland.

Science.gov (United States)

Västinsalo, Hanna; Jalkanen, Reetta; Bergmann, Carsten; Neuhaus, Christine; Kleemola, Leenamaija; Jauhola, Liisa; Bolz, Hanno Jörn; Sankila, Eeva-Marja

2013-06-01

The Finnish distribution of clinical Usher syndrome (USH) types is 40% USH3, 34% USH1 and 12% USH2. All patients with USH3 carry the founder mutation in clarin 1 (CLRN1), whereas we recently reported three novel myosin VIIA (MYO7A) mutations in two unrelated patients with USH1. This study was carried out to further investigate the USH mutation spectrum in Finnish patients. We analysed samples from nine unrelated USH patients/families without known mutations and two USH3 families with atypically severe phenotype. The Asper Ophthalmics USH mutation chip was used to screen for known mutations and to evaluate the chip in molecular diagnostics of Finnish patients. The chip revealed a heterozygous usherin (USH2A) mutation, p.N346H, in one patient. Sequencing of MYO7A and/or USH2A in three index patients revealed two novel heterozygous mutations, p.R873W in MYO7A and c.14343+2T>C in USH2A. We did not identify definite pathogenic second mutations in the patients, but identified several probably nonpathogenic variations that may modify the disease phenotype. Possible digenism could not be excluded in two families segregating genomic variations in both MYO7A and USH2A, and two families with CLRN1 and USH2A. We conclude that there is considerable genetic heterogeneity of USH1 and USH2 in Finland, making molecular diagnostics and genetic counselling of patients and families challenging. © 2012 The Authors. Acta Ophthalmologica © 2012 Acta Ophthalmologica Scandinavica Foundation.

Organic-based molecular switches for molecular electronics.

Science.gov (United States)

Fuentes, Noelia; Martín-Lasanta, Ana; Alvarez de Cienfuegos, Luis; Ribagorda, Maria; Parra, Andres; Cuerva, Juan M

2011-10-05

In a general sense, molecular electronics (ME) is the branch of nanotechnology which studies the application of molecular building blocks for the fabrication of electronic components. Among the different types of molecules, organic compounds have been revealed as promising candidates for ME, due to the easy access, great structural diversity and suitable electronic and mechanical properties. Thanks to these useful capabilities, organic molecules have been used to emulate electronic devices at the nanoscopic scale. In this feature article, we present the diverse strategies used to develop organic switches towards ME with special attention to non-volatile systems.

Computational methods for molecular imaging

CERN Document Server

Shi, Kuangyu; Li, Shuo

2015-01-01

This volume contains original submissions on the development and application of molecular imaging computing. The editors invited authors to submit high-quality contributions on a wide range of topics including, but not limited to: • Image Synthesis & Reconstruction of Emission Tomography (PET, SPECT) and other Molecular Imaging Modalities • Molecular Imaging Enhancement • Data Analysis of Clinical & Pre-clinical Molecular Imaging • Multi-Modal Image Processing (PET/CT, PET/MR, SPECT/CT, etc.) • Machine Learning and Data Mining in Molecular Imaging. Molecular imaging is an evolving clinical and research discipline enabling the visualization, characterization and quantification of biological processes taking place at the cellular and subcellular levels within intact living subjects. Computational methods play an important role in the development of molecular imaging, from image synthesis to data analysis and from clinical diagnosis to therapy individualization. This work will bring readers fro...

Molecular toxicity of nanomaterials.

Science.gov (United States)

Chang, Xue-Ling; Yang, Sheng-Tao; Xing, Gengmei

2014-10-01

With the rapid developments in the fields of nanoscience and nanotechnlogy, more and more nanomaterials and their based consumer products have been used into our daily life. The safety concerns of nanomaterials have been well recognized by the scientific community and the public. Molecular mechanism of interactions between nanomaterials and biosystems is the most essential topic and final core of the biosafety. In the last two decades, nanotoxicology developed very fast and toxicity phenomena of nanomaterials have been reported. To achieve better understanding and detoxication of nanomaterials, thorough studies of nanotoxicity at molecular level are important. The interactions between nanomaterials and biomolecules have been widely investigated as the first step toward the molecular nanotoxicology. The consequences of such interactions have been discussed in the literature. Besides this, the chemical mechanism of nanotoxicology is gaining more attention, which would lead to a better design of nontoxic nanomaterials. In this review, we focus on the molecular nanotoxicology and explore the toxicity of nanomaterials at molecular level. The molecular level studies of nanotoxicology are summarized and the published nanotoxicological data are revisited.

Molecular dynamics for irradiation driven chemistry

DEFF Research Database (Denmark)

Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

2016-01-01

A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes...... that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package...... involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields...

Veterinary Molecular Diagnostics

NARCIS (Netherlands)

Roest, H.I.J.; Engelsma, M.Y.; Weesendorp, E.; Bossers, A.; Elbers, A.R.W.

2017-01-01

In veterinary molecular diagnostics, samples originating from animals are tested. Developments in the farm animals sector and in our societal attitude towards pet animals have resulted in an increased demand for fast and reliable diagnostic techniques. Molecular diagnostics perfectly matches this

Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

International Nuclear Information System (INIS)

Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

2005-01-01

To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

Molecular imaging in oncology

Energy Technology Data Exchange (ETDEWEB)

Schober, Otmar; Riemann, Burkhard (eds.) [Universitaetsklinikum Muenster (Germany). Klinik fuer Nuklearmedizin

2013-02-01

Considers in detail all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. Examines technological issues and probe design. Discusses preclinical studies in detail, with particular attention to multimodality imaging. Presents current clinical use of PET/CT, SPECT/CT, and optical imagingWritten by acknowledged experts. The impact of molecular imaging on diagnostics, therapy, and follow-up in oncology is increasing significantly. The process of molecular imaging includes key biotarget identification, design of specific molecular imaging probes, and their preclinical evaluation, e.g., in vivo using small animal studies. A multitude of such innovative molecular imaging probes have already entered clinical diagnostics in oncology. There is no doubt that in future the emphasis will be on multimodality imaging in which morphological, functional, and molecular imaging techniques are combined in a single clinical investigation that will optimize diagnostic processes. This handbook addresses all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. The first section is devoted to technology and probe design, and examines a variety of PET and SPECT tracers as well as multimodality probes. Preclinical studies are then discussed in detail, with particular attention to multimodality imaging. In the third section, diverse clinical applications are presented, and the book closes by looking at future challenges. This handbook will be of value to all who are interested in the revolution in diagnostic oncology that is being brought about by molecular imaging.

Molecular imaging in oncology

International Nuclear Information System (INIS)

Schober, Otmar; Riemann, Burkhard

2013-01-01

Considers in detail all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. Examines technological issues and probe design. Discusses preclinical studies in detail, with particular attention to multimodality imaging. Presents current clinical use of PET/CT, SPECT/CT, and optical imagingWritten by acknowledged experts. The impact of molecular imaging on diagnostics, therapy, and follow-up in oncology is increasing significantly. The process of molecular imaging includes key biotarget identification, design of specific molecular imaging probes, and their preclinical evaluation, e.g., in vivo using small animal studies. A multitude of such innovative molecular imaging probes have already entered clinical diagnostics in oncology. There is no doubt that in future the emphasis will be on multimodality imaging in which morphological, functional, and molecular imaging techniques are combined in a single clinical investigation that will optimize diagnostic processes. This handbook addresses all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. The first section is devoted to technology and probe design, and examines a variety of PET and SPECT tracers as well as multimodality probes. Preclinical studies are then discussed in detail, with particular attention to multimodality imaging. In the third section, diverse clinical applications are presented, and the book closes by looking at future challenges. This handbook will be of value to all who are interested in the revolution in diagnostic oncology that is being brought about by molecular imaging.

Cooling of molecular ion beams

International Nuclear Information System (INIS)

Wolf, A.; Krohn, S.; Kreckel, H.; Lammich, L.; Lange, M.; Strasser, D.; Grieser, M.; Schwalm, D.; Zajfman, D.

2004-01-01

An overview of the use of stored ion beams and phase space cooling (electron cooling) is given for the field of molecular physics. Emphasis is given to interactions between molecular ions and electrons studied in the electron cooler: dissociative recombination and, for internally excited molecular ions, electron-induced ro-vibrational cooling. Diagnostic methods for the transverse ion beam properties and for the internal excitation of the molecular ions are discussed, and results for phase space cooling and internal (vibrational) cooling are presented for hydrogen molecular ions

LISTA DE PUBLICACIONES PERIODICAS DEL CENTRO DE DOCUMENTACION DEL MINISTERIO DE SALUD, PARA EL SERVICIO DE ALERTA - 1985

OpenAIRE

Ministerio de Salud

1985-01-01

Accident: Analysis and Prevention. New York. Bimestral
Acodal. Bogotá. Irregular
Acta Chirurgica Scandinavica. Estocolmo. 8 números al año
Acta Psiquiátrica y Psicológica de América Latina. Buenos Aires. Trimestral
Age. Nebrasca. Trimestral
Age and Ageing. Londres. Bimestral
Ageing International. Washington. Trimestral
Alcoholism. Zagreb. Semestral
AMC.Acta Médica Colombiana. Trimestral &l...

Molecular robots with sensors and intelligence.

Science.gov (United States)

Hagiya, Masami; Konagaya, Akihiko; Kobayashi, Satoshi; Saito, Hirohide; Murata, Satoshi

2014-06-17

CONSPECTUS: What we can call a molecular robot is a set of molecular devices such as sensors, logic gates, and actuators integrated into a consistent system. The molecular robot is supposed to react autonomously to its environment by receiving molecular signals and making decisions by molecular computation. Building such a system has long been a dream of scientists; however, despite extensive efforts, systems having all three functions (sensing, computation, and actuation) have not been realized yet. This Account introduces an ongoing research project that focuses on the development of molecular robotics funded by MEXT (Ministry of Education, Culture, Sports, Science and Technology, Japan). This 5 year project started in July 2012 and is titled "Development of Molecular Robots Equipped with Sensors and Intelligence". The major issues in the field of molecular robotics all correspond to a feedback (i.e., plan-do-see) cycle of a robotic system. More specifically, these issues are (1) developing molecular sensors capable of handling a wide array of signals, (2) developing amplification methods of signals to drive molecular computing devices, (3) accelerating molecular computing, (4) developing actuators that are controllable by molecular computers, and (5) providing bodies of molecular robots encapsulating the above molecular devices, which implement the conformational changes and locomotion of the robots. In this Account, the latest contributions to the project are reported. There are four research teams in the project that specialize on sensing, intelligence, amoeba-like actuation, and slime-like actuation, respectively. The molecular sensor team is focusing on the development of molecular sensors that can handle a variety of signals. This team is also investigating methods to amplify signals from the molecular sensors. The molecular intelligence team is developing molecular computers and is currently focusing on a new photochemical technology for accelerating DNA

Molecular computing origins and promises

CERN Document Server

Rambidi, Nicholas G

2014-01-01

Molecular Computing explores whether molecular primitives can prove to be real alternatives to contemporary semiconductor means. The text discusses molecular primitives and circuitry for information processing devices.

Molecular pathology and thyroid FNA.

Science.gov (United States)

Poller, D N; Glaysher, S

2017-12-01

This review summarises molecular pathological techniques applicable to thyroid FNA. The molecular pathology of thyroid tumours is now fairly well understood. Molecular methods may be used as a rule-in test for diagnosis of malignancy in thyroid nodules, eg BRAF V600E point mutation, use of a seven-gene mutational panel (BRAF V600E, RAS genes, RET/PTC or PAX8/PPARG rearrangement), or as a comprehensive multigene next-generation sequencing panel, eg ThyroSeq v2. Molecular methods can also be applied as rule-out tests for malignancy in thyroid nodules, eg Afirma or ThyroSeq v2 or as markers of prognosis, eg TERT promoter mutation or other gene mutations including BRAF V600E, TP53 and AKT1, and as tests for newly defined tumour entities such as non-invasive follicular thyroid neoplasm with papillary like nuclei, or as a molecular marker(s) for targeted therapies. This review describes practical examples of molecular techniques as applied to thyroid FNA in routine clinical practice and the value of molecular diagnostics in thyroid FNA. It describes the range of molecular abnormalities identified in thyroid nodules and thyroid cancers with some practical applications of molecular methods to diagnosis and prognosis of thyroid nodules and thyroid cancer. © 2017 John Wiley & Sons Ltd.

Molecular environmental geochemistry

Science.gov (United States)

O'Day, Peggy A.

1999-05-01

The chemistry, mobility, and bioavailability of contaminant species in the natural environment are controlled by reactions that occur in and among solid, aqueous, and gas phases. These reactions are varied and complex, involving changes in chemical form and mass transfer among inorganic, organic, and biochemical species. The field of molecular environmental geochemistry seeks to apply spectroscopic and microscopic probes to the mechanistic understanding of environmentally relevant chemical processes, particularly those involving contaminants and Earth materials. In general, empirical geochemical models have been shown to lack uniqueness and adequate predictive capability, even in relatively simple systems. Molecular geochemical tools, when coupled with macroscopic measurements, can provide the level of chemical detail required for the credible extrapolation of contaminant reactivity and bioavailability over ranges of temperature, pressure, and composition. This review focuses on recent advances in the understanding of molecular chemistry and reaction mechanisms at mineral surfaces and mineral-fluid interfaces spurred by the application of new spectroscopies and microscopies. These methods, such as synchrotron X-ray absorption and scattering techniques, vibrational and resonance spectroscopies, and scanning probe microscopies, provide direct chemical information that can elucidate molecular mechanisms, including element speciation, ligand coordination and oxidation state, structural arrangement and crystallinity on different scales, and physical morphology and topography of surfaces. Nonvacuum techniques that allow examination of reactions in situ (i.e., with water or fluids present) and in real time provide direct links between molecular structure and reactivity and measurements of kinetic rates or thermodynamic properties. Applications of these diverse probes to laboratory model systems have provided fundamental insight into inorganic and organic reactions at

Biomimicry issues: the quest for sensing molecules at the origin of life using molecularly imprinter polymer

Science.gov (United States)

Carbonnier, Benjamin; Chehimi, Mohamed M.; Bakas, Idriss; Salmi, Zakaria; Mazerie, Isabelle; Floner, Didier; Geneste, Florence; Guerrouache, Mohamed

of detection of analytes can be decreased down to sub-nanomolar by controlling the MIP layers thickness. Finally, it is shown that such an approach offers potentials and opportunities for miniaturization to fulfill workspace constraints inherent to space exploration. Indeed, electrode arrays grafted with MIPs are prepared for portable sensor devices design. This work undoubtedly highlights molecularly imprinting in tandem with electrochemical detection as a very promising approach for sensing organic matter in a fast, highly sensitive and specific way. MIP-based biomimetic materials and their applications of as recognition layers within sensors are increasingly considered and it is expected that MIP will become a generic sensing technology This work is funded by the French National Research Agency (ANR) References: [1] C. Ayela, F. Roquet, L. Valera, C. Granier, L. Nicu, M. Pugnière, M. Biosensors and Bioelectronics 22 (2007) 3113. [2] M.A. Sephton, M.R. Sims, R.W. Court, D. Luong, D.C. Cullen, Planetary and Space Science 86 (2013) 66. [3] S. Lepinay, K. Khémara, M.-C. Millot, B. Carbonnier, Chem. Pap. 66 (2012) 340. [4] Y. Fuchs, O. Soppera, K. Haupt, Anal. Chim. Acta, 717 (2012) 7. [5] C. Malitesta, E. Mazzotta, R. A. Picca, A. Poma, I. Chianella, S. A. Piletsky, Anal. Bioanal. Chem. 402 (2012) 1827

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics.

Science.gov (United States)

Armen, Roger S; Chen, Jianhan; Brooks, Charles L

2009-10-13

Incorporating receptor flexibility into molecular docking should improve results for flexible proteins. However, the incorporation of explicit all-atom flexibility with molecular dynamics for the entire protein chain may also introduce significant error and "noise" that could decrease docking accuracy and deteriorate the ability of a scoring function to rank native-like poses. We address this apparent paradox by comparing the success of several flexible receptor models in cross-docking and multiple receptor ensemble docking for p38α mitogen-activated protein (MAP) kinase. Explicit all-atom receptor flexibility has been incorporated into a CHARMM-based molecular docking method (CDOCKER) using both molecular dynamics (MD) and torsion angle molecular dynamics (TAMD) for the refinement of predicted protein-ligand binding geometries. These flexible receptor models have been evaluated, and the accuracy and efficiency of TAMD sampling is directly compared to MD sampling. Several flexible receptor models are compared, encompassing flexible side chains, flexible loops, multiple flexible backbone segments, and treatment of the entire chain as flexible. We find that although including side chain and some backbone flexibility is required for improved docking accuracy as expected, docking accuracy also diminishes as additional and unnecessary receptor flexibility is included into the conformational search space. Ensemble docking results demonstrate that including protein flexibility leads to to improved agreement with binding data for 227 active compounds. This comparison also demonstrates that a flexible receptor model enriches high affinity compound identification without significantly increasing the number of false positives from low affinity compounds.

Molecularly Imprinted Membranes

Science.gov (United States)

Trotta, Francesco; Biasizzo, Miriam; Caldera, Fabrizio

2012-01-01

Although the roots of molecularly imprinted polymers lie in the beginning of 1930s in the past century, they have had an exponential growth only 40–50 years later by the works of Wulff and especially by Mosbach. More recently, it was also proved that molecular imprinted membranes (i.e., polymer thin films) that show recognition properties at molecular level of the template molecule are used in their formation. Different procedures and potential application in separation processes and catalysis are reported. The influences of different parameters on the discrimination abilities are also discussed. PMID:24958291

Nuclear molecular halo: the ubiquitous occurrence of van der Waals molecular states near threshold in molecular, nuclear and particle physics

International Nuclear Information System (INIS)

Gai, Moshe

1999-01-01

The observation of large E1 strength near threshold in the electromagnetic dissociation of 11 Li poses a fundamental question: Is the large E1 strength due to the threshold or is it due to a low lying E1 state? Such molecular cluster states were observed in 18 O and in several nuclei near the drip line. We discuss the nature of the threshold effect as well as review the situation in Molecular (and Particle Physics) where such Molecular States are observed near the dissociation limit. We suggest that the situation in 11 Li is reminiscent of the argon-benzene molecule where the argon atom is loosely bound by a polarization (van der Waals) mechanism and thus leads to a very extended object lying near the dissociation limit. Such states are also suggested to dominate the structure of mesons [α 0 (980), f 0 (975)] and baryons [λ(1405)] with proposed Kaon molecular structure (Dalitz) near threshold. The inspection of such states throughout Physics allows us to gain insight into this phenomenon and suggest that a new collective Molecular Dipole Degree of Freedom plays a major role in the structure of hadrons (halo nuclei, mesons and baryons), and that quantitative tools such as the E1 Molecular Sum Rule are useful for elucidating the nature of the observed low lying E1 strength in halo nuclei. (author)

Cardiovascular molecular imaging of apoptosis

International Nuclear Information System (INIS)

Wolters, S.L.; Reutelingsperger, C.P.M.; Corsten, M.F.; Hofstra, L.; Narula, J.

2007-01-01

Molecular imaging strives to visualise processes at the molecular and cellular level in vivo. Understanding these processes supports diagnosis and evaluation of therapeutic efficacy on an individual basis and thereby makes personalised medicine possible. Apoptosis is a well-organised mode of cell suicide that plays a role in cardiovascular diseases (CVD). Apoptosis is associated with loss of cardiomyocytes following myocardial infarction, atherosclerotic plaque instability, congestive heart failure and allograft rejection of the transplanted heart. Thus, apoptosis constitutes an attractive target for molecular imaging of CVD. Our current knowledge about the molecular players and mechanisms underlying apoptosis offers a rich palette of potential molecular targets for molecular imaging. However, only a few have been successfully developed so far. This review highlights aspects of the molecular machinery and biochemistry of apoptosis relevant to the development of molecular imaging probes. It surveys the role of apoptosis in four major areas of CVD and portrays the importance and future perspectives of apoptosis imaging. The annexin A5 imaging protocol is emphasised since it is the most advanced protocol to measure apoptosis in both preclinical and clinical studies. (orig.)

Cardiovascular molecular imaging of apoptosis

Energy Technology Data Exchange (ETDEWEB)

Wolters, S.L.; Reutelingsperger, C.P.M. [Maastricht University, Department of Biochemistry, Cardiovascular Research Institute Maastricht, Maastricht (Netherlands); Corsten, M.F.; Hofstra, L. [Maastricht University, Department of Cardiology, Cardiovascular Research Institute Maastricht, P.O. Box 616, Maastricht (Netherlands); Narula, J. [University of California Irvine, Department of Cardiology, Irvine (United States)

2007-06-15

Molecular imaging strives to visualise processes at the molecular and cellular level in vivo. Understanding these processes supports diagnosis and evaluation of therapeutic efficacy on an individual basis and thereby makes personalised medicine possible. Apoptosis is a well-organised mode of cell suicide that plays a role in cardiovascular diseases (CVD). Apoptosis is associated with loss of cardiomyocytes following myocardial infarction, atherosclerotic plaque instability, congestive heart failure and allograft rejection of the transplanted heart. Thus, apoptosis constitutes an attractive target for molecular imaging of CVD. Our current knowledge about the molecular players and mechanisms underlying apoptosis offers a rich palette of potential molecular targets for molecular imaging. However, only a few have been successfully developed so far. This review highlights aspects of the molecular machinery and biochemistry of apoptosis relevant to the development of molecular imaging probes. It surveys the role of apoptosis in four major areas of CVD and portrays the importance and future perspectives of apoptosis imaging. The annexin A5 imaging protocol is emphasised since it is the most advanced protocol to measure apoptosis in both preclinical and clinical studies. (orig.)

Noncovalent Molecular Electronics.

Science.gov (United States)

Gryn'ova, G; Corminboeuf, C

2018-05-03

Molecular electronics covers several distinctly different conducting architectures, including organic semiconductors and single-molecule junctions. The noncovalent interactions, abundant in the former, are also often found in the latter, i.e., the dimer junctions. In the present work, we draw the parallel between the two types of noncovalent molecular electronics for a range of π-conjugated heteroaromatic molecules. In silico modeling allows us to distill the factors that arise from the chemical nature of their building blocks and from their mutual arrangement. We find that the same compounds are consistently the worst and the best performers in the two types of electronic assemblies, emphasizing the universal imprint of the underlying chemistry of the molecular cores on their diverse charge transport characteristics. The interplay between molecular and intermolecular factors creates a spectrum of noncovalent conductive architectures, which can be manipulated using the design strategies based upon the established relationships between chemistry and transport.

Isotopic and molecular fractionation in combustion; three routes to molecular marker validation, including direct molecular 'dating' (GC/AMS)

Science.gov (United States)

Currie, L. A.; Klouda, G. A.; Benner, B. A.; Garrity, K.; Eglinton, T. I.

The identification of unique isotopic, elemental, and molecular markers for sources of combustion aerosol has growing practical importance because of the potential effects of fine particle aerosol on health, visibility and global climate. It is urgent, therefore, that substantial efforts be directed toward the validation of assumptions involving the use of such tracers for source apportionment. We describe here three independent routes toward carbonaceous aerosol molecular marker identification and validation: (1) tracer regression and multivariate statistical techniques applied to field measurements of mixed source, carbonaceous aerosols; (2) a new development in aerosol 14C metrology: direct, pure compound accelerator mass spectrometry (AMS) by off-line GC/AMS ('molecular dating'); and (3) direct observation of isotopic and molecular source emissions during controlled laboratory combustion of specific fuels. Findings from the combined studies include: independent support for benzo( ghi)perylene as a motor vehicle tracer from the first (statistical) and second (direct 'dating') studies; a new indication, from the third (controlled combustion) study, of a relation between 13C isotopic fractionation and PAH molecular fractionation, also linked with fuel and stage of combustion; and quantitative data showing the influence of both fuel type and combustion conditions on the yields of such species as elemental carbon and PAH, reinforcing the importance of exercising caution when applying presumed conservative elemental or organic tracers to fossil or biomass burning field data as in the first study.

Instrumentation Analysis: An Automated Method for Producing Numeric Abstractions of Heap-Manipulating Programs

Science.gov (United States)

2010-11-29

Arbib and Suad Alagic. Proof rules for gotos. Acta Informatica , pages 139–148, 1979. 6.3 T. Ball, R. Majumdar, T. Millstein, and S. Rajamani...Press, January 1999. ISBN 0262032708. 3, 3.1, 3.3 323 B Bibliography M. Clint and C.A.R. Hoare. Program proving: Jumps and functions. Acta Informatica ...Goto statements: Semantics and deduction systems. Acta Informatica , pages 385–424, 1981. 6.3 324 B Bibliography Alain Deutsch. Interprocedural may

Bibliography of Soviet Developments in Superconductivity, January 1975 - June 1976

Science.gov (United States)

1976-08-31

superconductors. Acta physica pclonica, A 47, no. 3, 1975, 339-346. 182. Trifan, A. T. Effects of pressure and paramagnetic impurity on...FTT FZh GiA GiK IAN Arm IAN Az Avtomatika i telemekha-iika Acta physic a polonica Akademiya nauk Armyanskoy SSR. Doklady Akademiya nauk...thickness of thin cylindrical superconducting In films near T . Acta physlca polonlca, A47, ID. 3, 1975, 323-327. c I I I I I t t I

Uncovering molecular processes in crystal nucleation and growth by using molecular simulation.

Science.gov (United States)

Anwar, Jamshed; Zahn, Dirk

2011-02-25

Exploring nucleation processes by molecular simulation provides a mechanistic understanding at the atomic level and also enables kinetic and thermodynamic quantities to be estimated. However, whilst the potential for modeling crystal nucleation and growth processes is immense, there are specific technical challenges to modeling. In general, rare events, such as nucleation cannot be simulated using a direct "brute force" molecular dynamics approach. The limited time and length scales that are accessible by conventional molecular dynamics simulations have inspired a number of advances to tackle problems that were considered outside the scope of molecular simulation. While general insights and features could be explored from efficient generic models, new methods paved the way to realistic crystal nucleation scenarios. The association of single ions in solvent environments, the mechanisms of motif formation, ripening reactions, and the self-organization of nanocrystals can now be investigated at the molecular level. The analysis of interactions with growth-controlling additives gives a new understanding of functionalized nanocrystals and the precipitation of composite materials. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular docking.

Science.gov (United States)

Morris, Garrett M; Lim-Wilby, Marguerita

2008-01-01

Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. The setting up of the input structures for the docking is just as important as the docking itself, and analyzing the results of stochastic search methods can sometimes be unclear. This chapter discusses the background and theory of molecular docking software, and covers the usage of some of the most-cited docking software.

Nanoplatform-based molecular imaging

National Research Council Canada - National Science Library

Chen, Xiaoyuan

2011-01-01

"Nanoplathform-Based Molecular Imaging provides rationale for using nanoparticle-based probes for molecular imaging, then discusses general strategies for this underutilized, yet promising, technology...

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

Science.gov (United States)

Fujita, Takatoshi; Mochizuki, Yuji

2018-04-19

We developed the fragment-based method for calculating nonlocal excitations in large molecular systems. This method is based on the multilayer fragment molecular orbital method and the configuration interaction single (CIS) wave function using localized molecular orbitals. The excited-state wave function for the whole system is described as a superposition of configuration state functions (CSFs) for intrafragment excitations and for interfragment charge-transfer excitations. The formulation and calculations of singlet excited-state Hamiltonian matrix elements in the fragment CSFs are presented in detail. The efficient approximation schemes for calculating the matrix elements are also presented. The computational efficiency and the accuracy were evaluated using the molecular dimers and molecular aggregates. We confirmed that absolute errors of 50 meV (relative to the conventional calculations) are achievable for the molecular systems in their equilibrium geometries. The perturbative electron correlation correction to the CIS excitation energies is also demonstrated. The present theory can compute a large number of excited states in large molecular systems; in addition, it allows for the systematic derivation of a model exciton Hamiltonian. These features are useful for studying excited-state dynamics in condensed molecular systems based on the ab initio electronic structure theory.

Library of molecular associations: curating the complex molecular basis of liver diseases

Directory of Open Access Journals (Sweden)

Maass Thorsten

2010-03-01

Full Text Available Abstract Background Systems biology approaches offer novel insights into the development of chronic liver diseases. Current genomic databases supporting systems biology analyses are mostly based on microarray data. Although these data often cover genome wide expression, the validity of single microarray experiments remains questionable. However, for systems biology approaches addressing the interactions of molecular networks comprehensive but also highly validated data are necessary. Results We have therefore generated the first comprehensive database for published molecular associations in human liver diseases. It is based on PubMed published abstracts and aimed to close the gap between genome wide coverage of low validity from microarray data and individual highly validated data from PubMed. After an initial text mining process, the extracted abstracts were all manually validated to confirm content and potential genetic associations and may therefore be highly trusted. All data were stored in a publicly available database, Library of Molecular Associations http://www.medicalgenomics.org/databases/loma/news, currently holding approximately 1260 confirmed molecular associations for chronic liver diseases such as HCC, CCC, liver fibrosis, NASH/fatty liver disease, AIH, PBC, and PSC. We furthermore transformed these data into a powerful resource for molecular liver research by connecting them to multiple biomedical information resources. Conclusion Together, this database is the first available database providing a comprehensive view and analysis options for published molecular associations on multiple liver diseases.

Piezoelectric sensors based on molecular imprinted polymers for detection of low molecular mass analytes.

Science.gov (United States)

Uludağ, Yildiz; Piletsky, Sergey A; Turner, Anthony P F; Cooper, Matthew A

2007-11-01

Biomimetic recognition elements employed for the detection of analytes are commonly based on proteinaceous affibodies, immunoglobulins, single-chain and single-domain antibody fragments or aptamers. The alternative supra-molecular approach using a molecularly imprinted polymer now has proven utility in numerous applications ranging from liquid chromatography to bioassays. Despite inherent advantages compared with biochemical/biological recognition (which include robustness, storage endurance and lower costs) there are few contributions that describe quantitative analytical applications of molecularly imprinted polymers for relevant small molecular mass compounds in real-world samples. There is, however, significant literature describing the use of low-power, portable piezoelectric transducers to detect analytes in environmental monitoring and other application areas. Here we review the combination of molecularly imprinted polymers as recognition elements with piezoelectric biosensors for quantitative detection of small molecules. Analytes are classified by type and sample matrix presentation and various molecularly imprinted polymer synthetic fabrication strategies are also reviewed.

Molecular machines open cell membranes.

Science.gov (United States)

García-López, Víctor; Chen, Fang; Nilewski, Lizanne G; Duret, Guillaume; Aliyan, Amir; Kolomeisky, Anatoly B; Robinson, Jacob T; Wang, Gufeng; Pal, Robert; Tour, James M

2017-08-30

Beyond the more common chemical delivery strategies, several physical techniques are used to open the lipid bilayers of cellular membranes. These include using electric and magnetic fields, temperature, ultrasound or light to introduce compounds into cells, to release molecular species from cells or to selectively induce programmed cell death (apoptosis) or uncontrolled cell death (necrosis). More recently, molecular motors and switches that can change their conformation in a controlled manner in response to external stimuli have been used to produce mechanical actions on tissue for biomedical applications. Here we show that molecular machines can drill through cellular bilayers using their molecular-scale actuation, specifically nanomechanical action. Upon physical adsorption of the molecular motors onto lipid bilayers and subsequent activation of the motors using ultraviolet light, holes are drilled in the cell membranes. We designed molecular motors and complementary experimental protocols that use nanomechanical action to induce the diffusion of chemical species out of synthetic vesicles, to enhance the diffusion of traceable molecular machines into and within live cells, to induce necrosis and to introduce chemical species into live cells. We also show that, by using molecular machines that bear short peptide addends, nanomechanical action can selectively target specific cell-surface recognition sites. Beyond the in vitro applications demonstrated here, we expect that molecular machines could also be used in vivo, especially as their design progresses to allow two-photon, near-infrared and radio-frequency activation.

Molecular machines open cell membranes

Science.gov (United States)

García-López, Víctor; Chen, Fang; Nilewski, Lizanne G.; Duret, Guillaume; Aliyan, Amir; Kolomeisky, Anatoly B.; Robinson, Jacob T.; Wang, Gufeng; Pal, Robert; Tour, James M.

2017-08-01

Beyond the more common chemical delivery strategies, several physical techniques are used to open the lipid bilayers of cellular membranes. These include using electric and magnetic fields, temperature, ultrasound or light to introduce compounds into cells, to release molecular species from cells or to selectively induce programmed cell death (apoptosis) or uncontrolled cell death (necrosis). More recently, molecular motors and switches that can change their conformation in a controlled manner in response to external stimuli have been used to produce mechanical actions on tissue for biomedical applications. Here we show that molecular machines can drill through cellular bilayers using their molecular-scale actuation, specifically nanomechanical action. Upon physical adsorption of the molecular motors onto lipid bilayers and subsequent activation of the motors using ultraviolet light, holes are drilled in the cell membranes. We designed molecular motors and complementary experimental protocols that use nanomechanical action to induce the diffusion of chemical species out of synthetic vesicles, to enhance the diffusion of traceable molecular machines into and within live cells, to induce necrosis and to introduce chemical species into live cells. We also show that, by using molecular machines that bear short peptide addends, nanomechanical action can selectively target specific cell-surface recognition sites. Beyond the in vitro applications demonstrated here, we expect that molecular machines could also be used in vivo, especially as their design progresses to allow two-photon, near-infrared and radio-frequency activation.

Peltier cooling in molecular junctions

Science.gov (United States)

Cui, Longji; Miao, Ruijiao; Wang, Kun; Thompson, Dakotah; Zotti, Linda Angela; Cuevas, Juan Carlos; Meyhofer, Edgar; Reddy, Pramod

2018-02-01

The study of thermoelectricity in molecular junctions is of fundamental interest for the development of various technologies including cooling (refrigeration) and heat-to-electricity conversion1-4. Recent experimental progress in probing the thermopower (Seebeck effect) of molecular junctions5-9 has enabled studies of the relationship between thermoelectricity and molecular structure10,11. However, observations of Peltier cooling in molecular junctions—a critical step for establishing molecular-based refrigeration—have remained inaccessible. Here, we report direct experimental observations of Peltier cooling in molecular junctions. By integrating conducting-probe atomic force microscopy12,13 with custom-fabricated picowatt-resolution calorimetric microdevices, we created an experimental platform that enables the unified characterization of electrical, thermoelectric and energy dissipation characteristics of molecular junctions. Using this platform, we studied gold junctions with prototypical molecules (Au-biphenyl-4,4'-dithiol-Au, Au-terphenyl-4,4''-dithiol-Au and Au-4,4'-bipyridine-Au) and revealed the relationship between heating or cooling and charge transmission characteristics. Our experimental conclusions are supported by self-energy-corrected density functional theory calculations. We expect these advances to stimulate studies of both thermal and thermoelectric transport in molecular junctions where the possibility of extraordinarily efficient energy conversion has been theoretically predicted2-4,14.

Molecular and macro-scale analysis of enzyme-crosslinked silk hydrogels for rational biomaterial design.

Science.gov (United States)

McGill, Meghan; Coburn, Jeannine M; Partlow, Benjamin P; Mu, Xuan; Kaplan, David L

2017-11-01

Silk fibroin-based hydrogels have exciting applications in tissue engineering and therapeutic molecule delivery; however, their utility is dependent on their diffusive properties. The present study describes a molecular and macro-scale investigation of enzymatically-crosslinked silk fibroin hydrogels, and demonstrates that these systems have tunable crosslink density and diffusivity. We developed a liquid chromatography tandem mass spectroscopy (LC-MS/MS) method to assess the quantity and order of covalent tyrosine crosslinks in the hydrogels. This analysis revealed between 28 and 56% conversion of tyrosine to dityrosine, which was dependent on the silk concentration and reactant concentration. The crosslink density was then correlated with storage modulus, revealing that both crosslinking and protein concentration influenced the mechanical properties of the hydrogels. The diffusive properties of the bulk material were studied by fluorescence recovery after photobleaching (FRAP), which revealed a non-linear relationship between silk concentration and diffusivity. As a result of this work, a model for synthesizing hydrogels with known crosslink densities and diffusive properties has been established, enabling the rational design of silk hydrogels for biomedical applications. Hydrogels from naturally-derived silk polymers offer versitile opportunities in the biomedical field, however, their design has largely been an empirical process. We present a fundamental study of the crosslink density, storage modulus, and diffusion behavior of enzymatically-crosslinked silk hydrogels to better inform scaffold design. These studies revealed unexpected non-linear trends in the crosslink density and diffusivity of silk hydrogels with respect to protein concentration and crosslink reagent concentration. This work demonstrates the tunable diffusivity and crosslinking in silk fibroin hydrogels, and enables the rational design of biomaterials. Further, the characterization methods

Assessment of Molecular Modeling & Simulation

Energy Technology Data Exchange (ETDEWEB)

None

2002-01-03

This report reviews the development and applications of molecular and materials modeling in Europe and Japan in comparison to those in the United States. Topics covered include computational quantum chemistry, molecular simulations by molecular dynamics and Monte Carlo methods, mesoscale modeling of material domains, molecular-structure/macroscale property correlations like QSARs and QSPRs, and related information technologies like informatics and special-purpose molecular-modeling computers. The panel's findings include the following: The United States leads this field in many scientific areas. However, Canada has particular strengths in DFT methods and homogeneous catalysis; Europe in heterogeneous catalysis, mesoscale, and materials modeling; and Japan in materials modeling and special-purpose computing. Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes.

Disorder effects in Mn(12)-acetate at 83 K.

Science.gov (United States)

Cornia, Andrea; Fabretti, Antonio Costantino; Sessoli, Roberta; Sorace, Lorenzo; Gatteschi, Dante; Barra, Anne-Laure; Daiguebonne, Carole; Roisnel, Thierry

2002-07-01

The structure of hexadeca-mu-acetato-tetraaquadodeca-mu(3)-oxo-dodecamanganese bis(acetic acid) tetrahydrate, [Mn(12)O(12)(CH(3)COO)(16)(H(2)O)(4)] x 2CH(3)COOH x 4H(2)O, known as Mn(12)-acetate, has been determined at 83 (2) K by X-ray diffraction methods. The fourfold (S(4)) molecular symmetry is disrupted by a strong hydrogen-bonding interaction with the disordered acetic acid molecule of solvation, which displaces one of the acetate ligands in the cluster. Up to six Mn(12) isomers are potentially present in the crystal lattice, which differ in the number and arrangement of hydrogen-bonded acetic acid molecules. These results considerably improve the structural information available on this molecular nanomagnet, which was first synthesized and characterized by Lis [Acta Cryst. (1980), B36, 2042-2046].

EDITORIAL: Molecular Imaging Technology

Science.gov (United States)

Asai, Keisuke; Okamoto, Koji

2006-06-01

'Molecular Imaging Technology' focuses on image-based techniques using nanoscale molecules as sensor probes to measure spatial variations of various species (molecular oxygen, singlet oxygen, carbon dioxide, nitric monoxide, etc) and physical properties (pressure, temperature, skin friction, velocity, mechanical stress, etc). This special feature, starting on page 1237, contains selected papers from The International Workshop on Molecular Imaging for Interdisciplinary Research, sponsored by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) in Japan, which was held at the Sendai Mediatheque, Sendai, Japan, on 8 9 November 2004. The workshop was held as a sequel to the MOSAIC International Workshop that was held in Tokyo in 2003, to summarize the outcome of the 'MOSAIC Project', a five-year interdisciplinary project supported by Techno-Infrastructure Program, the Special Coordination Fund for Promotion of Science Technology to develop molecular sensor technology for aero-thermodynamic research. The workshop focused on molecular imaging technology and its applications to interdisciplinary research areas. More than 110 people attended this workshop from various research fields such as aerospace engineering, automotive engineering, radiotechnology, fluid dynamics, bio-science/engineering and medical engineering. The purpose of this workshop is to stimulate intermixing of these interdisciplinary fields for further development of molecular sensor and imaging technology. It is our pleasure to publish the seven papers selected from our workshop as a special feature in Measurement and Science Technology. We will be happy if this issue inspires people to explore the future direction of molecular imaging technology for interdisciplinary research.

People’s Republic of China Scientific Abstracts, Number 177

Science.gov (United States)

1977-10-06

PAO [ARCHITECTURAL JOURNAL] No 2, June 1977 1 CHIH-WU HSUEH-PAO [ACTA BOTANICA SINICA] No 4, December 1976 13 CHIH-WU TSA-CHIH [JOURNAL OF BOTANY...10424 CSO: 4009 12 ACTA BOTANICA SINICA AUTHOR: None ORG: Three-in-one Combination Experimental Group of Peking Ch’ung-wen Vegetable Station...Physiological Processes of Stored Tomatoes" SOURCE: Peking CHIH-WU HSUEH-PAO [ACTA BOTANICA SINICA] in Chinese Vol 18, No 4, Dec 76 pp 278-283 TEXT OF

People’s Republic of China Scientific Abstracts, Number 185

Science.gov (United States)

1978-02-14

CONTENTS PAGE HANG-K’UNG CHIH-SHIH [AERONAUTICAL KNOWLEDGE] No 10, October 1977 .... 1 CHIH-WU HSUEH-PAO [ACTA BOTANICA SINICA] No 3, September 1977 8...launch units; 3) Chairman Hua visiting an earthquake damaged region; 4) a group of female pilots of a minority race. 3012 CSO: 4009 ACTA BOTANICA ...CHIH-WU HSUEH-PAO [ACTA BOTANICA SINICä] in Chinese Vol 19 No 3, Sep 77 pp 167-171 TEXT OF ENGLISH ABSTRACT: 1. The process of microsporogenesis

New concepts for molecular magnets

Science.gov (United States)

Pilawa, Bernd

1999-03-01

Miller and Epstein (1994) define molecular magnets as magnetic materials which are prepared by the low-temperature methods of the preparative chemistry. This definition includes molecular crystals of neutral radicals, radical salts and charge transfer complexes as well as metal complexes and polymers with unpaired spins (Dormann 1995). The challenge of molecular magnets consists in tailoring magnetic properties by specific modifications of the molecular units. The combination of magnetism with mechanical or electrical properties of molecular compounds promise materials of high technical interest (Gatteschi 1994a and 1994b, Möhwald 1996) and both the chemical synthesis of new molecular materials with magnetic properties as well as the physical investigation and explanation of these properties is important, in order to achieve any progress. This work deals with the physical characterization of the magnetic properties of molecular materials. It is organized as follows. In the first part molecular crystals of neutral radicals are studied. After briefly discussing the general magnetic properties of these materials and after an overview over the physical principles of exchange interaction between organic radicals I focus on the interplay between the crystallographic structure and the magnetic properties of various derivatives of the verdazyl and nitronyl nitroxide radicals. The magnetic properties of metal complexes are the subject of the second part. After an overview over the experimental and theoretical tools which are used for the investigation of the magnetic properties I shortly discuss the exchange coupling of transition metal ions and the magnetic properties of complexes of two and three metal ions. Special emphasis is given to spin cluster compounds. Spin cluster denote complexes of many magnetic ions. They are attractive as building blocks of molecular magnets as well as magnetic model compounds for the study of spin frustration, molecular super

Stability of large-area molecular junctions

NARCIS (Netherlands)

Akkerman, Hylke B.; Kronemeijer, Auke J.; Harkema, Jan; van Hal, Paul A.; Smits, Edsger C. P.; de Leeuw, Dago M.; Blom, Paul W. M.

The stability of molecular junctions is crucial for any application of molecular electronics. Degradation of molecular junctions when exposed to ambient conditions is regularly observed. In this report the stability of large-area molecular junctions under ambient conditions for more than two years

Isotope separation using molecular gases and molecular lasers

International Nuclear Information System (INIS)

Jetter, H.

1975-01-01

Isotope separation using molecular gas and molecular lasers offers several advantages over the alternative method which uses dye lasers and atomic vapour. These advantages are the easy handling of the raw material, the big isotopic shift in the IR, the good efficiency of the laser and the chemical extraction of the excited isotopes. In the case of uranium difficulties arise from the great number of superimposed lines in the absorption band of the UF 6 molecule. Several of these absorption bands were measured using laser spectrometers with ultra-high resolution. The conditions for selective excitation were estimated. (orig.) [de

Molecular packing in 1-hexanol-DMPC bilayers studied by molecular dynamics simulation

DEFF Research Database (Denmark)

Pedersen, U.R.; Peters, Günther H.j.; Westh, P.

2007-01-01

The structure and molecular packing density of a “mismatched” solute, 1-hexanol, in lipid membranes of dimyristoyl phosphatidylcholine (DMPC) was studied by molecular dynamics simulations. We found that the average location and orientation of the hexanol molecules matched earlier experimental data...... on comparable systems. The local density or molecular packing in DMPC–hexanol was elucidated through the average Voronoi volumes of all heavy (non-hydrogen) atoms. Analogous analysis was conducted on trajectories from simulations of pure 1-hexanol and pure (hydrated) DMPC bilayers. The results suggested...... of the alcohol upon partitioning and an even stronger loosening in the packing of the lipid. Furthermore, analysis of Voronoi volumes along the membrane normal identifies a distinctive depth dependence of the changes in molecular packing. The outer (interfacial) part of the lipid acyl chains (up to C8...

Modeling of molecular weight and molecular weight distribution in slurry polymerization of propylene by Ziegler-Natta catalysts

International Nuclear Information System (INIS)

Khorasani, R.; Pourmahdian, S.

2007-01-01

The Precise prediction of polypropylene synthesized by heterogeneous Ziegler-Natta catalysts needs good knowledge of parameters affecting on polymerization. molecular weight and molecular weight distribution are among important characteristics of a polymer determining physical-mechanical properties. broadening of molecular weight distribution is an important and well known characteristic of polypropylene synthesized by heterogeneous Ziegler-Natta catalysts, So it is important to understand the origin of broad molecular weight. Two main factors in broadening molecular weight, namely mass transfer resistances and multiplicity of active sites, are discussed in this paper and a model including these factors is presented. Then we calculate molecular weight and molecular weight distribution by the model and compare our results with

Molecular radio-oncology

International Nuclear Information System (INIS)

Baumann, Michael; Krause, Mechthild; Cordes, Nils

2016-01-01

This book concisely reviews our current understanding of hypoxia, molecular targeting, DNA repair, cancer stem cells, and tumor pathophysiology, while also discussing novel strategies for putting these findings into practice in daily clinical routine. Radiotherapy is an important part of modern multimodal cancer treatment, and the past several years have witnessed not only substantial improvements in radiation techniques and the use of new beam qualities, but also major strides in our understanding of molecular tumor biology and tumor radiation response. Against this backdrop, the book highlights recent efforts to identify reasonable and clinically applicable biomarkers using broad-spectrum tissue microarrays and high-throughput systems biology approaches like genomics and epigenomics. In particular, it describes in detail how such molecular information is now being exploited for diagnostic imaging and imaging throughout treatment using the example of positron emission tomography. By discussing all these issues in the context of modern radiation oncology, the book provides a broad, up-to-date overview of the molecular aspects of radiation oncology that will hopefully foster its further optimization.

Molecular radio-oncology

Energy Technology Data Exchange (ETDEWEB)

Baumann, Michael; Krause, Mechthild; Cordes, Nils (eds.) [Technische Univ. Dresden (Germany). Faculty of Medicine and University Hospital

2016-07-01

This book concisely reviews our current understanding of hypoxia, molecular targeting, DNA repair, cancer stem cells, and tumor pathophysiology, while also discussing novel strategies for putting these findings into practice in daily clinical routine. Radiotherapy is an important part of modern multimodal cancer treatment, and the past several years have witnessed not only substantial improvements in radiation techniques and the use of new beam qualities, but also major strides in our understanding of molecular tumor biology and tumor radiation response. Against this backdrop, the book highlights recent efforts to identify reasonable and clinically applicable biomarkers using broad-spectrum tissue microarrays and high-throughput systems biology approaches like genomics and epigenomics. In particular, it describes in detail how such molecular information is now being exploited for diagnostic imaging and imaging throughout treatment using the example of positron emission tomography. By discussing all these issues in the context of modern radiation oncology, the book provides a broad, up-to-date overview of the molecular aspects of radiation oncology that will hopefully foster its further optimization.

Testing the molecular clock using mechanistic models of fossil preservation and molecular evolution.

Science.gov (United States)

Warnock, Rachel C M; Yang, Ziheng; Donoghue, Philip C J

2017-06-28

Molecular sequence data provide information about relative times only, and fossil-based age constraints are the ultimate source of information about absolute times in molecular clock dating analyses. Thus, fossil calibrations are critical to molecular clock dating, but competing methods are difficult to evaluate empirically because the true evolutionary time scale is never known. Here, we combine mechanistic models of fossil preservation and sequence evolution in simulations to evaluate different approaches to constructing fossil calibrations and their impact on Bayesian molecular clock dating, and the relative impact of fossil versus molecular sampling. We show that divergence time estimation is impacted by the model of fossil preservation, sampling intensity and tree shape. The addition of sequence data may improve molecular clock estimates, but accuracy and precision is dominated by the quality of the fossil calibrations. Posterior means and medians are poor representatives of true divergence times; posterior intervals provide a much more accurate estimate of divergence times, though they may be wide and often do not have high coverage probability. Our results highlight the importance of increased fossil sampling and improved statistical approaches to generating calibrations, which should incorporate the non-uniform nature of ecological and temporal fossil species distributions. © 2017 The Authors.

SOYBEAN - MOLECULAR ASPECTS OF BREEDING

Directory of Open Access Journals (Sweden)

Aleksandra Sudarić

2012-12-01

Full Text Available The book Soybean: Molecular Aspects of Breeding focuses recent progress in our understanding of the genetics and molecular biology of soybean. This book is divided into four parts and contains 22 chapters. Part I, Molecular Biology and Biotechnology focuses advances in molecular biology and laboratory procedures that have been developed recently to manipulate DNA. Part II, Breeding for abiotic stress covers proteomics approaches form as a powerful tool for investigating the molecular mechanisms of the plant responses to various types of abiotic stresses. Part III, Breeding for biotic stress addresses issues related to application of molecular based strategies in order to increase soybean resistance to various biotic factors. Part IV, Recent Technology reviews recent technologies into the realm of soybean monitoring, processing and product use. While the information accumulated in this book is of primary interest for plant breeders, valuable insights are also offered to agronomists, molecular biologists, physiologists, plant pathologists, food scientists and students. The book is a result of efforts made by many experts from different countries (USA, Japan, Croatia, Serbia, China, Canada, Malawi, Iran, Hong Kong, Brasil, Mexico.

Molecularly targeted therapeutic radiopharmaceuticals

International Nuclear Information System (INIS)

Saw, M.M.

2007-01-01

Full text: It is generally agreed that current focus of nuclear medicine development should be on molecular imaging and therapy. Though, the widespread use of the terminology 'molecular imaging' is quite recent, nuclear medicine has used molecular imaging techniques for more than 20 years ago. A variety of radiopharmaceuticals have been introduced for the internal therapy of malignant and inflammatory lesions in nuclear medicine. In the field of bio/medical imaging, nuclear medicine is one of the disciplines which has the privilege of organized and well developed chemistry/ pharmacy section; radio-chemistry/radiopharmacy. Fundamental principles have been developed more than 40 years ago and advanced research is going well into postgenomic era. The genomic revolution and dramatically increased insight in the molecular mechanisms underlying pathology have led to paradigm shift in drug development. Likewise does in the nuclear medicine. Here, the author will present current clinical and pre-clinical therapeutic radiopharmaceuticals based on molecular targets such as membrane-bound receptors, enzymes, nucleic acids, sodium iodide symporter, etc, in correlation with fundamentals of radiopharmacy. (author)

Molecular Imaging in Synthetic Biology, and Synthetic Biology in Molecular Imaging.

Science.gov (United States)

Gilad, Assaf A; Shapiro, Mikhail G

2017-06-01

Biomedical synthetic biology is an emerging field in which cells are engineered at the genetic level to carry out novel functions with relevance to biomedical and industrial applications. This approach promises new treatments, imaging tools, and diagnostics for diseases ranging from gastrointestinal inflammatory syndromes to cancer, diabetes, and neurodegeneration. As these cellular technologies undergo pre-clinical and clinical development, it is becoming essential to monitor their location and function in vivo, necessitating appropriate molecular imaging strategies, and therefore, we have created an interest group within the World Molecular Imaging Society focusing on synthetic biology and reporter gene technologies. Here, we highlight recent advances in biomedical synthetic biology, including bacterial therapy, immunotherapy, and regenerative medicine. We then discuss emerging molecular imaging approaches to facilitate in vivo applications, focusing on reporter genes for noninvasive modalities such as magnetic resonance, ultrasound, photoacoustic imaging, bioluminescence, and radionuclear imaging. Because reporter genes can be incorporated directly into engineered genetic circuits, they are particularly well suited to imaging synthetic biological constructs, and developing them provides opportunities for creative molecular and genetic engineering.

Spanish participation in the Conference on Security and Cooperation in Europe (CSCE: contributions to the Helsinki Final Act | La participación española en la Conferencia para la Seguridad y la Cooperación en Europa (CSCE: aportaciones al Acta Final de Helsinki

Directory of Open Access Journals (Sweden)

Ana Capilla Casco

2015-12-01

Full Text Available The Conference on Security and Cooperation in Europe announcement provided Francoist Spain an excellent opportunity to join a multilateral forum aiming to promote security in Europe as well as a détente between the West and the Soviet Union. Spanish diplomacy, despite the relative international isolation of the country and the limits derived from the authoritarian nature of the Regime, designed a negotiation strategy contributing to gaining visibility and providing valuable contributions to the Final Act, such as the incorporation of the text on Mediterranean security. They also reached a wording of the Act principles agreeable to Spain’s interest and to the progress made in United Nations. On the basis of the analysis of the Spanish delegation reports, this article studies both the lights of the work done in Helsinki and Geneva and its shades, the latter being identified with the red lines established by the Francoist Regime. In terms of human rights and especially regarding free circulation and exchange of information. | La convocatoria de la Conferencia para la Seguridad y la Cooperación en Europa brindó una ocasión excelente a la España franquista para poder participar en un foro multilateral destinado a promover la seguridad en Europa y la distensión entre Occidente y la Unión Soviética. La diplomacia española, pese al relativo aislamiento al que seguía sometido el país y las limitaciones que se derivaban de la naturaleza autoritaria del Régimen, trazó una estrategia negociadora que le permitió ganar visibilidad y realizar aportaciones destacadas al Acta Final, como la incorporación del texto sobre la seguridad en el Mediterráneo. Del mismo modo, logró que la redacción de los principios del Acta fuera conforme a los intereses de España y se preservaran los logros alcanzados en Naciones Unidas. Este artículo tiene por objeto estudiar, a partir del análisis de los informes redactados por la propia delegación espa

Bibliography of Soviet Laser Developments, Number 37, September - October 1978

Science.gov (United States)

1979-07-01

systems. Acta physica polonica , v. A53, no. 5, 1978, 737- 746. (RZhRadiot, 10/78, 10Ye570) 31 226. Kolokolov, A,A., and A.I. Sukov (174). Beam... Acta physica polonica , v. A53, no. 2, 1978, 357-359. (RZhF, 9/78, 9D1119) 315. Kulla, P. (NS). Holographic black and white television system...KNLTA) KLDV (KLDVA) KSpF (KRSFA) MZhiG (IMZGA) Acta physica Academiae scientiarum hungaricae Bulletin de 1’Academie Polonaise des Sciences. Serie

Scientometric Analysis of the Journals of the Academy of Medical Sciences in Bosnia and Herzegovina.

Science.gov (United States)

Masic, Izet; Begic, Edin; Zunic, Lejla

2016-02-01

Currently in Bosnia and Herzegovina there are 25 journals in the field of biomedicine, 6 of them are indexed in Medline/PubMed base (Medical Archives, Materia Socio-Medica, Acta Informatica Medica, Acta Medica Academica, Bosnian Journal of Basic Medical Sciences (BJBMS) and Medical Glasnik), and one (BJBMS) is indexed in Science Citation Index Expanded (SCIE)/Web of Science base. The aim of this study was to show the scope of work of the journals that were published by Academy of Medical Sciences of Bosnia and Herzegovina - Medical Archives, Materia Socio-Medica and Acta Informatica Medica. The research presents a meta-analysis of three journals, or their issues, during the calendar year 2015 (retrospective and descriptive character). During 2015 calendar year a total of 286 articles were published (in Medical Archives 104 (36.3%), in Materia Socio-Medica 99 (34.6%), and in Acta Informatica Medica 83 (29%)). Original articles are present in the highest number in all three journals (in Medical Archives 80.7%, in Materia Socio Medica 77.7%, and in Acta Informatica Medica 68.6%). In Medical Archives, 90.3% of the articles were related to the field of clinical medicine. In Materia Socio-Medica, the domain of clinical medicine and public health was the most represented. Preclinical areas are most frequent in Acta Informatica Medica. The period of 50-60 days for a decision on the admission of article is most common in all three journals, with trend of shortening of that period. Articles came from 19 countries, mostly from Bosnia and Herzegovina, then from Iran, Kosovo, Saudi Arabia and Greece. In Medical Archives original articles in the field of clinical medicine (usually internal and surgical disciplines) are most often present, and that is the case in last four years. The number of articles in Materia Socio-Medica and Acta Informatica Medica is growing from year to year. In Materia Socio-Medica there is a trend of growth of articles in the field of public health

Optically controllable molecular logic circuits

International Nuclear Information System (INIS)

Nishimura, Takahiro; Fujii, Ryo; Ogura, Yusuke; Tanida, Jun

2015-01-01

Molecular logic circuits represent a promising technology for observation and manipulation of biological systems at the molecular level. However, the implementation of molecular logic circuits for temporal and programmable operation remains challenging. In this paper, we demonstrate an optically controllable logic circuit that uses fluorescence resonance energy transfer (FRET) for signaling. The FRET-based signaling process is modulated by both molecular and optical inputs. Based on the distance dependence of FRET, the FRET pathways required to execute molecular logic operations are formed on a DNA nanostructure as a circuit based on its molecular inputs. In addition, the FRET pathways on the DNA nanostructure are controlled optically, using photoswitching fluorescent molecules to instruct the execution of the desired operation and the related timings. The behavior of the circuit can thus be controlled using external optical signals. As an example, a molecular logic circuit capable of executing two different logic operations was studied. The circuit contains functional DNAs and a DNA scaffold to construct two FRET routes for executing Input 1 AND Input 2 and Input 1 AND NOT Input 3 operations on molecular inputs. The circuit produced the correct outputs with all possible combinations of the inputs by following the light signals. Moreover, the operation execution timings were controlled based on light irradiation and the circuit responded to time-dependent inputs. The experimental results demonstrate that the circuit changes the output for the required operations following the input of temporal light signals

Molecular-nuclear transitions

International Nuclear Information System (INIS)

Belyaev, V.B.; Miller, M.B.

2007-01-01

Full text: The spectra in some light nuclei have one interesting property. For example, in the closed vicinity of some resonance states of such nuclei as 5 He, 8 Be, 18 F, 18 Ne the thresholds exist for two- or three-body decay of those nuclei. Let us consider the lightest of the above nuclei, 5 He. The energy threshold for 5 He > d+t decay is ∼50 keV lower than the energy of 3/2 + state of 5 He nucleus. However, due to a rather large width of this state, ∼70 keV, the nuclear capture of deuterons by tritons in dtm-molecule is highly enhanced in comparison with the process of dd capture in the ddm molecule. The physical reason for the enhancement of the probability of the capture into the resonant state can be associated with a long tail of wave function of the resonant state and, accordingly, with the large value of the overlap integral determining in general the probability of the transition between two systems. Thus, one can expect the enhancement of the molecular-nuclear transitions, and this was indeed observed experimentally for the case of dtm molecule. Now, let us consider some other molecular-nuclear combinations: 18 Ne - H 2 O, 18 F - 17 OH, and 8 Be - 6 LiD molecule. With the high accuracy the energies of the above molecular systems coincide with the energies of the resonant states in the appropriate nuclei. Due to the uncertainty in the experimental nuclear data it is not known at present whether the energies of these thresholds are lower or higher of the corresponding energies of the nuclear resonances. Let us assume that the molecular energy is few keV over the energy of the nuclear resonance. Then, we will deal with a very interesting phenomenon: the molecular-nuclear complex constitutes a two level system, which in some sense is analogous to the two-level atomic system, as in a laser. The crucial difference between this one and the two-level atomic systems consists in a fact that in the molecular-nuclear case no special procedure of pumping up

Theoretical Molecular Biophysics

CERN Document Server

Scherer, Philipp

2010-01-01

"Theoretical Molecular Biophysics" is an advanced study book for students, shortly before or after completing undergraduate studies, in physics, chemistry or biology. It provides the tools for an understanding of elementary processes in biology, such as photosynthesis on a molecular level. A basic knowledge in mechanics, electrostatics, quantum theory and statistical physics is desirable. The reader will be exposed to basic concepts in modern biophysics such as entropic forces, phase separation, potentials of mean force, proton and electron transfer, heterogeneous reactions coherent and incoherent energy transfer as well as molecular motors. Basic concepts such as phase transitions of biopolymers, electrostatics, protonation equilibria, ion transport, radiationless transitions as well as energy- and electron transfer are discussed within the frame of simple models.

Evolutionary molecular medicine.

Science.gov (United States)

Nesse, Randolph M; Ganten, Detlev; Gregory, T Ryan; Omenn, Gilbert S

2012-05-01

Evolution has long provided a foundation for population genetics, but some major advances in evolutionary biology from the twentieth century that provide foundations for evolutionary medicine are only now being applied in molecular medicine. They include the need for both proximate and evolutionary explanations, kin selection, evolutionary models for cooperation, competition between alleles, co-evolution, and new strategies for tracing phylogenies and identifying signals of selection. Recent advances in genomics are transforming evolutionary biology in ways that create even more opportunities for progress at its interfaces with genetics, medicine, and public health. This article reviews 15 evolutionary principles and their applications in molecular medicine in hopes that readers will use them and related principles to speed the development of evolutionary molecular medicine.

Membrane re-modelling by BAR domain superfamily proteins via molecular and non-molecular factors.

Science.gov (United States)

Nishimura, Tamako; Morone, Nobuhiro; Suetsugu, Shiro

2018-04-17

Lipid membranes are structural components of cell surfaces and intracellular organelles. Alterations in lipid membrane shape are accompanied by numerous cellular functions, including endocytosis, intracellular transport, and cell migration. Proteins containing Bin-Amphiphysin-Rvs (BAR) domains (BAR proteins) are unique, because their structures correspond to the membrane curvature, that is, the shape of the lipid membrane. BAR proteins present at high concentration determine the shape of the membrane, because BAR domain oligomers function as scaffolds that mould the membrane. BAR proteins co-operate with various molecular and non-molecular factors. The molecular factors include cytoskeletal proteins such as the regulators of actin filaments and the membrane scission protein dynamin. Lipid composition, including saturated or unsaturated fatty acid tails of phospholipids, also affects the ability of BAR proteins to mould the membrane. Non-molecular factors include the external physical forces applied to the membrane, such as tension and friction. In this mini-review, we will discuss how the BAR proteins orchestrate membrane dynamics together with various molecular and non-molecular factors. © 2018 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Molecular imaging: current status and emerging strategies

International Nuclear Information System (INIS)

Pysz, M.A.; Gambhir, S.S.; Willmann, J.K.

2010-01-01

In vivo molecular imaging has a great potential to impact medicine by detecting diseases in early stages (screening), identifying extent of disease, selecting disease- and patient-specific treatment (personalized medicine), applying a directed or targeted therapy, and measuring molecular-specific effects of treatment. Current clinical molecular imaging approaches primarily use positron-emission tomography (PET) or single photon-emission computed tomography (SPECT)-based techniques. In ongoing preclinical research, novel molecular targets of different diseases are identified and, sophisticated and multifunctional contrast agents for imaging these molecular targets are developed along with new technologies and instrumentation for multi-modality molecular imaging. Contrast-enhanced molecular ultrasound (US) with molecularly-targeted contrast microbubbles is explored as a clinically translatable molecular imaging strategy for screening, diagnosing, and monitoring diseases at the molecular level. Optical imaging with fluorescent molecular probes and US imaging with molecularly-targeted microbubbles are attractive strategies as they provide real-time imaging, are relatively inexpensive, produce images with high spatial resolution, and do not involve exposure to ionizing irradiation. Raman spectroscopy/microscopy has emerged as a molecular optical imaging strategy for ultrasensitive detection of multiple biomolecules/biochemicals with both in vivo and ex vivo versatility. Photoacoustic imaging is a hybrid of optical and US techniques involving optically-excitable molecularly-targeted contrast agents and quantitative detection of resulting oscillatory contrast agent movement with US. Current preclinical findings and advances in instrumentation, such as endoscopes and microcatheters, suggest that these molecular imaging methods have numerous potential clinical applications and will be translated into clinical use in the near future.

A concurrent multiscale micromorphic molecular dynamics

International Nuclear Information System (INIS)

Li, Shaofan; Tong, Qi

2015-01-01

In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from first principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation

Molecular Force Spectroscopy on Cells

Science.gov (United States)

Liu, Baoyu; Chen, Wei; Zhu, Cheng

2015-04-01

Molecular force spectroscopy has become a powerful tool to study how mechanics regulates biology, especially the mechanical regulation of molecular interactions and its impact on cellular functions. This force-driven methodology has uncovered a wealth of new information of the physical chemistry of molecular bonds for various biological systems. The new concepts, qualitative and quantitative measures describing bond behavior under force, and structural bases underlying these phenomena have substantially advanced our fundamental understanding of the inner workings of biological systems from the nanoscale (molecule) to the microscale (cell), elucidated basic molecular mechanisms of a wide range of important biological processes, and provided opportunities for engineering applications. Here, we review major force spectroscopic assays, conceptual developments of mechanically regulated kinetics of molecular interactions, and their biological relevance. We also present current challenges and highlight future directions.

Chirality in molecular collision dynamics

Science.gov (United States)

Lombardi, Andrea; Palazzetti, Federico

2018-02-01

Chirality is a phenomenon that permeates the natural world, with implications for atomic and molecular physics, for fundamental forces and for the mechanisms at the origin of the early evolution of life and biomolecular homochirality. The manifestations of chirality in chemistry and biochemistry are numerous, the striking ones being chiral recognition and asymmetric synthesis with important applications in molecular sciences and in industrial and pharmaceutical chemistry. Chiral discrimination phenomena, due to the existence of two enantiomeric forms, very well known in the case of interaction with light, but still nearly disregarded in molecular collision studies. Here we review some ideas and recent advances about the role of chirality in molecular collisions, designing and illustrating molecular beam experiments for the demonstration of chiral effects and suggesting a scenario for a stereo-directional origin of chiral selection.

Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions.

Science.gov (United States)

Sresht, Vishnu; Lewandowski, Eric P; Blankschtein, Daniel; Jusufi, Arben

2017-08-22

A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [ Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992 , 8 , 2680 ]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter. We demonstrate the capability of the MD/MTT modeling approach on nonionic alkyl polyethylene glycol surfactants at the air-water interface and observe reasonable agreement of the predicted surface tensions and the experimental surface tension data over a wide range of surfactant concentrations below the critical micelle concentration. Our modeling approach can be extended to ionic surfactants and their mixtures with both ionic and nonionic surfactants at liquid-liquid interfaces.

Molecular outflows in protostellar evolution

International Nuclear Information System (INIS)

Fukui, Y.; Iwata, T.; Mizuno, A.; Ogawa, H.; Kawabata, K.; Sugitani, K.

1989-01-01

Molecular outflow is an energetic mass-ejection phenomenon associated with very early stage of stellar evolution. The large kinetic energy involved in the phenomenon indicates that outflow may play an essential role in the process of star formation, particularly by extracting angular momentum. Most of the previous searches have been strongly biased toward optical or near-infrared signposts of star formation. They are not able, therefore, to provide the complete database necessary for a statistical study of the evolutionary status of molecular outflow. To overcome this difficulty, it is of vital importance to make an unbiased search of single molecular clouds for molecular outflows; here we report the final result of such a survey of the Lynds 1641 dark cloud. We show that molecular outflows are characterized by a total luminosity significantly greater than that of T Tauri stars. This indicates that molecular outflow corresponds to the main accretion phase of protostellar evolution, in which the luminosity excess is due to the gravitational energy released by dynamical mass accretion onto the protostellar core. (author)

Phylogenetic molecular function annotation

International Nuclear Information System (INIS)

Engelhardt, Barbara E; Jordan, Michael I; Repo, Susanna T; Brenner, Steven E

2009-01-01

It is now easier to discover thousands of protein sequences in a new microbial genome than it is to biochemically characterize the specific activity of a single protein of unknown function. The molecular functions of protein sequences have typically been predicted using homology-based computational methods, which rely on the principle that homologous proteins share a similar function. However, some protein families include groups of proteins with different molecular functions. A phylogenetic approach for predicting molecular function (sometimes called 'phylogenomics') is an effective means to predict protein molecular function. These methods incorporate functional evidence from all members of a family that have functional characterizations using the evolutionary history of the protein family to make robust predictions for the uncharacterized proteins. However, they are often difficult to apply on a genome-wide scale because of the time-consuming step of reconstructing the phylogenies of each protein to be annotated. Our automated approach for function annotation using phylogeny, the SIFTER (Statistical Inference of Function Through Evolutionary Relationships) methodology, uses a statistical graphical model to compute the probabilities of molecular functions for unannotated proteins. Our benchmark tests showed that SIFTER provides accurate functional predictions on various protein families, outperforming other available methods.

Photoionization and molecular structure

International Nuclear Information System (INIS)

Palma, A.

1983-01-01

A presentation is here given of the theoretical work on photoionization and molecular structure carried out by the author and coworkers. The implications of the photoionization process on the molecular geometry are emphasized. In particular, the ionization effect on deep orbitals is considered and it is shown that, contrary to traditional thinking, these orbitals have relevant effects on the molecular geometry. The problem of calculating photoionization relative intensities for the full spectrum is also considered, and the results of the present model are compared with experimental and other theoretical results. (author)

Uma saúde pública molecular!? A molecular public health?

Directory of Open Access Journals (Sweden)

Luis David Castiel

1994-09-01

Full Text Available As relações da Saúde Pública com a Genética Molecular são enfocadas. Para isto, discutese a noção de Saúde Pública e expressões correlatas, procurando estabelecer seu objeto de estudo e campo de práticas. Além disto, fazse uma breve descrição do precário panorama sanitário no nosso país, destacando a pequena efetividade social do papel atribuído ao sanitarista. Apresenta técnicas e conceitos, desenvolvidos pela Genética Molecular e sua relevância em Saúde Pública. O risco genético é discutido e comparado com a idéia de propensão hereditária, enfatizando aspectos epistemológicos e repercussões éticas. Considera-se a noção de expert e suas relações com o possível perfil do sanitarista para lidar com as questões postas pela Biologia Molecular/Genética Humana nos domínios da Saúde Pública. Por fim, a participação do Estado no estabelecimento das prioridades sociais em Saúde é discutida.This article focuses on the relationship between Public Health and Molecular Genetics. Both the notion of Public Health and correlate expressions are discussed in an attempt to establish their respective objects of investigation and fields of practice. In addition, a brief description is given of the precarious health conditions in Brazil. The author remarks on the limited social effectiveness of the role ascribed to public health professionals in Brazil. Techniques and concepts developed by Molecular Genetics are presented and their importance for Public Health is analyzed. Genetic risk is discussed and compared to the idea of inherited disposition to disease, with special emphasis on ethical and epistemological points of view. The notion of expert is considered in terms of its adequacy for training health professionals to deal with issues pertaining to Molecular Biology and Human Genetics in Public Health matters. Lastly, the author argues for the role of the state in defining social priorities in health.

Molecular modeling

Directory of Open Access Journals (Sweden)

Aarti Sharma

2009-01-01

Full Text Available The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular modeling. Molecular modeling is a rapidly developing discipline, and has been supported by the dramatic improvements in computer hardware and software in recent years.

The application of plant biotechnology for non-food uses: The case ...

African Journals Online (AJOL)

Jane

2011-10-24

Oct 24, 2011 ... in China has more diverse applications for non-food uses and environmental sustainability. This paper ..... pollen distribution on mulberry leaves near rice fields. Acta .Ecol. Sin. .... resistant plants on pollinating bees. Acta Ecol.

Monte Carlo simulation of electrothermal atomization on a desktop personal computer

Science.gov (United States)

Histen, Timothy E.; Güell, Oscar A.; Chavez, Iris A.; Holcombea, James A.

1996-07-01

Monte Carlo simulations have been applied to electrothermal atomization (ETA) using a tubular atomizer (e.g. graphite furnace) because of the complexity in the geometry, heating, molecular interactions, etc. The intense computational time needed to accurately model ETA often limited its effective implementation to the use of supercomputers. However, with the advent of more powerful desktop processors, this is no longer the case. A C-based program has been developed and can be used under Windows TM or DOS. With this program, basic parameters such as furnace dimensions, sample placement, furnace heating and kinetic parameters such as activation energies for desorption and adsorption can be varied to show the absorbance profile dependence on these parameters. Even data such as time-dependent spatial distribution of analyte inside the furnace can be collected. The DOS version also permits input of external temperaturetime data to permit comparison of simulated profiles with experimentally obtained absorbance data. The run-time versions are provided along with the source code. This article is an electronic publication in Spectrochimica Acta Electronica (SAE), the electronic section of Spectrochimica Acta Part B (SAB). The hardcopy text is accompanied by a diskette with a program (PC format), data files and text files.

Molecular active plasmonics: controlling plasmon resonances with molecular machines

KAUST Repository

Zheng, Yue Bing

2009-08-26

The paper studies the molecular-level active control of localized surface plasmon resonances (LSPRs) of Au nanodisk arrays with molecular machines. Two types of molecular machines - azobenzene and rotaxane - have been demonstrated to enable the reversible tuning of the LSPRs via the controlled mechanical movements. Azobenzene molecules have the property of trans-cis photoisomerization and enable the photo-induced nematic (N)-isotropic (I) phase transition of the liquid crystals (LCs) that contain the molecules as dopant. The phase transition of the azobenzene-doped LCs causes the refractive-index difference of the LCs, resulting in the reversible peak shift of the LSPRs of the embedded Au nanodisks due to the sensitivity of the LSPRs to the disks\\' surroundings\\' refractive index. Au nanodisk array, coated with rotaxanes, switches its LSPRs reversibly when it is exposed to chemical oxidants and reductants alternatively. The correlation between the peak shift of the LSPRs and the chemically driven mechanical movement of rotaxanes is supported by control experiments and a time-dependent density functional theory (TDDFT)-based, microscopic model.

Molecular active plasmonics: controlling plasmon resonances with molecular machines

KAUST Repository

Zheng, Yue Bing; Yang, Ying-Wei; Jensen, Lasse; Fang, Lei; Juluri, Bala Krishna; Flood, Amar H.; Weiss, Paul S.; Stoddart, J. Fraser; Huang, Tony Jun

2009-01-01

The paper studies the molecular-level active control of localized surface plasmon resonances (LSPRs) of Au nanodisk arrays with molecular machines. Two types of molecular machines - azobenzene and rotaxane - have been demonstrated to enable the reversible tuning of the LSPRs via the controlled mechanical movements. Azobenzene molecules have the property of trans-cis photoisomerization and enable the photo-induced nematic (N)-isotropic (I) phase transition of the liquid crystals (LCs) that contain the molecules as dopant. The phase transition of the azobenzene-doped LCs causes the refractive-index difference of the LCs, resulting in the reversible peak shift of the LSPRs of the embedded Au nanodisks due to the sensitivity of the LSPRs to the disks' surroundings' refractive index. Au nanodisk array, coated with rotaxanes, switches its LSPRs reversibly when it is exposed to chemical oxidants and reductants alternatively. The correlation between the peak shift of the LSPRs and the chemically driven mechanical movement of rotaxanes is supported by control experiments and a time-dependent density functional theory (TDDFT)-based, microscopic model.

People’s Republic of China Scientific Abstracts, Number 201

Science.gov (United States)

1978-10-24

original source materials or information as to the availability of full translations of these articles. CONTENTS PAGE CHIH-WU HSUEH-PAO [ACTA BOTANICA ...III - CC - 70 S § T] ACTA BOTANICA 5INICA AUTHOR: TS’AI Ch’i-kuei (5591 6386 6311 ] CH’IEN Ying-ch’ien [6929 66Q1 0241J CHDU...the Isolation and Culture of Rice (Qrvza sativa L.) Protoplasts" SOURCE: Peking CHIH-WU HSUEH-PA0 [ACTA BOTANICA SINICAj in Chinese No 2, Jun 78 pp

People’s Republic of China Scientific Abstracts, Number 195.

Science.gov (United States)

1978-08-01

76 15 CHIH-WU HSUEH-PAO [ACTA BOTANICA SINICA] No 1, March 1978 16 TI-CHEN CHAN-HSIEN [EARTHQUAKE FRONT] No 2, April 1978 26 K𔃺-HSUEH...steril^UMs! and Consolidate the contradiction between the hsien and 6168 CSO: 8111/1528 15 ACTA BOTANICA SINICA AUTHOR: CHANG Te-i [l72B 1795...of Cultured Tobacco Cells" SOURCE: Peking CHIH-WU H5UEH-PA0 [_ACTA BOTANICA SINICÄ] in Chinese No 1, Mar 78 pp 1-5 TEXT OF ENGLISH ABSTRACT

Bibliography of Soviet Laser Developments. Number 45, January - February 1980.

Science.gov (United States)

1980-10-28

Kielich (NS). Quantum statistical properties of photon and phonon fields in non-degenerate hyper-Raman scattering. Acta physica polonica , v. A56, no...and phonon fields in degenerate hyper-Raman scattering. Acta physica polonica , v. A56, no. 2, 1979, 275-281. (RZhF, 1/80, 1D933) 29 ••it...salicylideneaniline. Acta physica polonica , v. A55, no. 6, 1979, 891-901. (R2hF, 1/8Ü, 1D902) 530. Kulakovskiy, V.D., I.V. Kukushkin, and V.B

Piezoelectric and Electrostrictive Materials for Transducer Applications. Volume 2.

Science.gov (United States)

1988-03-01

Dariington, J. Appi. Phys. 43, 4951 (1972).I 17Z. Ujina and J. Handerek, Acta Physica Polonica A53, 665 (1978). 18Z. Q. Zhuang, M. J. Haun, S. J...Solution System. Part V: Theoretical Calculations." J. Appi. Phys. (submritted). 5 A. M. Glazer, S. A. Mabud, and R. Clarke, Acta Cryst. B34, 1060 (1978...Clarke, Acta Cryst.. B34, 1060 (1978). 12A. Amrin. R. E. Newham, and L. E. Cross, J. Solid State Chemissry 37, 248 (198 1). 13 M. j. Haun, E

Molecular stopwatches, cogwheels and ``spinflakes'': studying the dynamics of molecular superrotors

Science.gov (United States)

Korobenko, Aleksey; Milner, Alexander; Hepburn, John; Milner, Valery

2015-05-01

Using the technique of an optical centrifuge, we excite diatomic molecules to ultrafast synchronous rotation. Femtosecond velocity-map imaging allows us to visualize and study the coherent dynamics of molecular superrotors under field free conditions and in external magnetic field. We demonstrate that when the created rotational wave packet is narrow, its free evolution is nondispersing and follows the motion of a classically rotating dumbbell or a hand of the smallest natural stopwatch. For wider rotational distributions, we observe the breakdown of classical rotation, when a dumbbell shape changes to that of a ``quantum cogwheel'' - a molecular state simultaneously aligned along multiple direction. Our measurements in external magnetic field reveal other peculiar aspects of the rich dynamics of molecular superrotors. The rotation of a non-magnetic molecule interacts with the applied field only weakly, giving rise to slow precession of the molecular angular momentum around the field direction. In contrast, the electronic spin of a paramagnetic superrotor mediates this interaction, causing the initial disk-like angular distribution to split into several spatial components, each precessing with its own frequency determined by the spin projection.

Clustering the Orion B giant molecular cloud based on its molecular emission.

Science.gov (United States)

Bron, Emeric; Daudon, Chloé; Pety, Jérôme; Levrier, François; Gerin, Maryvonne; Gratier, Pierre; Orkisz, Jan H; Guzman, Viviana; Bardeau, Sébastien; Goicoechea, Javier R; Liszt, Harvey; Öberg, Karin; Peretto, Nicolas; Sievers, Albrecht; Tremblin, Pascal

2018-02-01

Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single molecular line to separate the spatial components of the cloud. In contrast, wide field spectral imaging over a large spectral bandwidth in the (sub)mm domain now allows one to combine multiple molecular tracers to understand the different physical and chemical phases that constitute giant molecular clouds (GMCs). We aim at using multiple tracers (sensitive to different physical processes and conditions) to segment a molecular cloud into physically/chemically similar regions (rather than spatially connected components), thus disentangling the different physical/chemical phases present in the cloud. We use a machine learning clustering method, namely the Meanshift algorithm, to cluster pixels with similar molecular emission, ignoring spatial information. Clusters are defined around each maximum of the multidimensional Probability Density Function (PDF) of the line integrated intensities. Simple radiative transfer models were used to interpret the astrophysical information uncovered by the clustering analysis. A clustering analysis based only on the J = 1 - 0 lines of three isotopologues of CO proves suffcient to reveal distinct density/column density regimes ( n H ~ 100 cm -3 , ~ 500 cm -3 , and > 1000 cm -3 ), closely related to the usual definitions of diffuse, translucent and high-column-density regions. Adding two UV-sensitive tracers, the J = 1 - 0 line of HCO + and the N = 1 - 0 line of CN, allows us to distinguish two clearly distinct chemical regimes, characteristic of UV-illuminated and UV-shielded gas. The UV-illuminated regime shows overbright HCO + and CN emission, which we relate to a photochemical enrichment effect. We also find a tail of high CN/HCO + intensity ratio in UV-illuminated regions. Finer distinctions in density classes ( n H ~ 7 × 10 3 cm -3 ~ 4 × 10 4 cm -3 ) for the densest regions are also

Intrinsic work function of molecular films

International Nuclear Information System (INIS)

Ivančo, Ján

2012-01-01

The electronic properties of molecular films are analysed with the consideration of the molecular orientation. The study demonstrates that surfaces of electroactive oligomeric molecular films can be classified—analogously to the elemental surfaces—by their intrinsic work functions. The intrinsic work function of molecular films is correlated with their ionisation energies; again, the behaviour is analogous to the correlation existing between the first ionisation energy of elements and the work function of the corresponding elemental surfaces. The proposed intrinsic work-function concept suggests that the mechanism for the energy-level alignment at the interfaces associated with molecular films is virtually controlled by work functions of materials brought into the contact. - Highlights: ► Molecular films exhibit their own (intrinsic) work function. ► Intrinsic work function is correlated with ionisation energy of molecular films. ► Intrinsic work function determines dipole at interface with a particular surface. ► Surface vacuum-level change upon film growth does not relate to interfacial dipole.

Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion.

Science.gov (United States)

Ryu, Taekhee; Lansac, Yves; Jang, Yun Hee

2017-07-12

A fullerene derivative with five hydroxyphenyl groups attached around a pentagon, (4-HOC 6 H 4 ) 5 HC 60 (1), has shown an asymmetric current-voltage (I-V) curve in a conducting atomic force microscopy experiment on gold. Such molecular rectification has been ascribed to the asymmetric distribution of frontier molecular orbitals over its shuttlecock-shaped structure. Our nonequilibrium Green's function (NEGF) calculations based on density functional theory (DFT) indeed exhibit an asymmetric I-V curve for 1 standing up between two Au(111) electrodes, but the resulting rectification ratio (RR ∼ 3) is insufficient to explain the wide range of RR observed in experiments performed under a high bias voltage. Therefore, we formulate a hypothesis that high RR (>10) may come from molecular orientation switching induced by a strong electric field applied between two electrodes. Indeed, molecular dynamics simulations of a self-assembled monolayer of 1 on Au(111) show that the orientation of 1 can be switched between standing-up and lying-on-the-side configurations in a manner to align its molecular dipole moment with the direction of the applied electric field. The DFT-NEGF calculations taking into account such field-induced reorientation between up and side configurations indeed yield RR of ∼13, which agrees well with the experimental value obtained under a high bias voltage.

Molecular Typing and Differentiation

Science.gov (United States)

In this chapter, general background and bench protocols are provided for a number of molecular typing techniques in common use today. Methods for the molecular typing and differentiation of microorganisms began to be widely adopted following the development of the polymerase chai...

Molecular ion photofragment spectroscopy

International Nuclear Information System (INIS)

Bustamente, S.W.

1983-11-01

A new molecular ion photofragment spectrometer is described which features a supersonic molecular beam ion source and a radio frequency octapole ion trap interaction region. This unique combination allows several techniques to be applied to the problem of detecting a photon absorption event of a molecular ion. In particular, it may be possible to obtain low resolution survey spectra of exotic molecular ions by using a direct vibrational predissociation process, or by using other more indirect detection methods. The use of the spectrometer is demonstrated by measuring the lifetime of the O 2 + ( 4 π/sub u/) metastable state which is found to consist of two main components: the 4 π/sub 5/2/ and 4 π/sub -1/2/ spin components having a long lifetime (approx. 129 ms) and the 4 π/sub 3/2/ and 4 π/sub 1/2/ spin components having a short lifetime (approx. 6 ms)

Bringing molecules back into molecular evolution.

Directory of Open Access Journals (Sweden)

Claus O Wilke

Full Text Available Much molecular-evolution research is concerned with sequence analysis. Yet these sequences represent real, three-dimensional molecules with complex structure and function. Here I highlight a growing trend in the field to incorporate molecular structure and function into computational molecular-evolution work. I consider three focus areas: reconstruction and analysis of past evolutionary events, such as phylogenetic inference or methods to infer selection pressures; development of toy models and simulations to identify fundamental principles of molecular evolution; and atom-level, highly realistic computational modeling of molecular structure and function aimed at making predictions about possible future evolutionary events.

Stable Molecular Diodes Based on π-π Interactions of the Molecular Frontier Orbitals with Graphene Electrodes.

Science.gov (United States)

Song, Peng; Guerin, Sarah; Tan, Sherman Jun Rong; Annadata, Harshini Venkata; Yu, Xiaojiang; Scully, Micheál; Han, Ying Mei; Roemer, Max; Loh, Kian Ping; Thompson, Damien; Nijhuis, Christian A

2018-03-01

In molecular electronics, it is important to control the strength of the molecule-electrode interaction to balance the trade-off between electronic coupling strength and broadening of the molecular frontier orbitals: too strong coupling results in severe broadening of the molecular orbitals while the molecular orbitals cannot follow the changes in the Fermi levels under applied bias when the coupling is too weak. Here, a platform based on graphene bottom electrodes to which molecules can bind via π-π interactions is reported. These interactions are strong enough to induce electronic function (rectification) while minimizing broadening of the molecular frontier orbitals. Molecular tunnel junctions are fabricated based on self-assembled monolayers (SAMs) of Fc(CH 2 ) 11 X (Fc = ferrocenyl, X = NH 2 , Br, or H) on graphene bottom electrodes contacted to eutectic alloy of gallium and indium top electrodes. The Fc units interact more strongly with graphene than the X units resulting in SAMs with the Fc at the bottom of the SAM. The molecular diodes perform well with rectification ratios of 30-40, and they are stable against bias stressing under ambient conditions. Thus, tunnel junctions based on graphene with π-π molecule-electrode coupling are promising platforms to fabricate stable and well-performing molecular diodes. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure-function-property-design interplay in biopolymers: spider silk.

Science.gov (United States)

Tokareva, Olena; Jacobsen, Matthew; Buehler, Markus; Wong, Joyce; Kaplan, David L

2014-04-01

Spider silks have been a focus of research for almost two decades due to their outstanding mechanical and biophysical properties. Recent advances in genetic engineering have led to the synthesis of recombinant spider silks, thus helping to unravel a fundamental understanding of structure-function-property relationships. The relationships between molecular composition, secondary structures and mechanical properties found in different types of spider silks are described, along with a discussion of artificial spinning of these proteins and their bioapplications, including the role of silks in biomineralization and fabrication of biomaterials with controlled properties. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Dynamics and Thermodynamics of Molecular Machines

DEFF Research Database (Denmark)

Golubeva, Natalia

2014-01-01

to their microscopic size, molecular motors are governed by principles fundamentally different from those describing the operation of man-made motors such as car engines. In this dissertation the dynamic and thermodynamic properties of molecular machines are studied using the tools of nonequilibrium statistical......Molecular machines, or molecular motors, are small biophysical devices that perform a variety of essential metabolic processes such as DNA replication, protein synthesis and intracellular transport. Typically, these machines operate by converting chemical energy into motion and mechanical work. Due...... mechanics. The first part focuses on noninteracting molecular machines described by a paradigmatic continuum model with the aim of comparing and contrasting such a description to the one offered by the widely used discrete models. Many molecular motors, for example, kinesin involved in cellular cargo...

Handbook of Molecular Force Spectroscopy

CERN Document Server

Noy, Aleksandr

2008-01-01

"...Noy's Handbook of Molecular Force Spectroscopy is both a timely and useful summary of fundamental aspects of molecular force spectroscopy, and I believe it would make a worthwhile addition to any good scientific library. New research groups that are entering this field would be well advisedto study this handbook in detail before venturing into the exciting and challenging world of molecular force spectroscopy." Matthew F. Paige, University of Saskatchewan, Journal of the American Chemical Society Modern materials science and biophysics are increasingly focused on studying and controlling intermolecular interactions on the single-molecule level. Molecular force spectroscopy was developed in the past decade as the result of several unprecedented advances in the capabilities of modern scientific instrumentation, and defines a number of techniques that use mechanical force measurements to study interactions between single molecules and molecular assemblies in chemical and biological systems. Examples of these...

Biogenic silica in the Bay of Bengal during the southwest monsoon

Digital Repository Service at National Institute of Oceanography (India)

Gupta; Sarma

stream_size 8 stream_content_type text/plain stream_name Oceanol_Acta_20_493.pdf.txt stream_source_info Oceanol_Acta_20_493.pdf.txt Content-Encoding ISO-8859-1 Content-Type text/plain; charset=ISO-8859-1 ...

Molecular sleds comprising a positively -charged amino acid sequence and a molecular cargo and uses thereof

NARCIS (Netherlands)

Mangel, F Walter; Blainey, Paul C; Graziano, Vito; Herrmann, Andreas; McGrath, William J; van Oijen, Antonius Martinus; Xie, Xiaoliang Sunney

2014-01-01

The present invention relates to compositions which may comprise a molecular sled linked to cargo and uses thereof. In particular, the present invention relates to a non-naturally occurring or engineered composition which may comprise a molecular sled, linkers and a molecular cargo connected to the

Molecular Theory of the Living Cell Concepts, Molecular Mechanisms, and Biomedical Applications

CERN Document Server

Ji, Sungchul

2012-01-01

This book presents a comprehensive molecular theory of the living cell based on over thirty concepts, principles and laws imported from thermodynamics, statistical mechanics, quantum mechanics, chemical kinetics, informatics, computer science, linguistics, semiotics, and philosophy. The author formulates physically, chemically and enzymologically realistic molecular mechanisms to account for the basic living processes such as ligand-receptor interactions, protein folding, single-molecule enzymic catalysis, force-generating mechanisms in molecular motors, signal transduction, regulation of the genome-wide RNA metabolism, morphogenesis, the micro-macro coupling in coordination dynamics, the origin of life, and the mechanisms of biological evolution itself. Possible solutions to basic and practical problems facing contemporary biology and biomedical sciences have been suggested, including pharmacotheragnostics and personalized medicine.

Magnetohydrodynamic Models of Molecular Tornadoes

Science.gov (United States)

Au, Kelvin; Fiege, Jason D.

2017-07-01

Recent observations near the Galactic Center (GC) have found several molecular filaments displaying striking helically wound morphology that are collectively known as molecular tornadoes. We investigate the equilibrium structure of these molecular tornadoes by formulating a magnetohydrodynamic model of a rotating, helically magnetized filament. A special analytical solution is derived where centrifugal forces balance exactly with toroidal magnetic stress. From the physics of torsional Alfvén waves we derive a constraint that links the toroidal flux-to-mass ratio and the pitch angle of the helical field to the rotation laws, which we find to be an important component in describing the molecular tornado structure. The models are compared to the Ostriker solution for isothermal, nonmagnetic, nonrotating filaments. We find that neither the analytic model nor the Alfvén wave model suffer from the unphysical density inversions noted by other authors. A Monte Carlo exploration of our parameter space is constrained by observational measurements of the Pigtail Molecular Cloud, the Double Helix Nebula, and the GC Molecular Tornado. Observable properties such as the velocity dispersion, filament radius, linear mass, and surface pressure can be used to derive three dimensionless constraints for our dimensionless models of these three objects. A virial analysis of these constrained models is studied for these three molecular tornadoes. We find that self-gravity is relatively unimportant, whereas magnetic fields and external pressure play a dominant role in the confinement and equilibrium radial structure of these objects.

Magnetohydrodynamic Models of Molecular Tornadoes

Energy Technology Data Exchange (ETDEWEB)

Au, Kelvin; Fiege, Jason D., E-mail: fiege@physics.umanitoba.ca [Department of Physics and Astronomy, University of Manitoba Winnipeg, MB R3T 2N2 (Canada)

2017-07-10

Recent observations near the Galactic Center (GC) have found several molecular filaments displaying striking helically wound morphology that are collectively known as molecular tornadoes. We investigate the equilibrium structure of these molecular tornadoes by formulating a magnetohydrodynamic model of a rotating, helically magnetized filament. A special analytical solution is derived where centrifugal forces balance exactly with toroidal magnetic stress. From the physics of torsional Alfvén waves we derive a constraint that links the toroidal flux-to-mass ratio and the pitch angle of the helical field to the rotation laws, which we find to be an important component in describing the molecular tornado structure. The models are compared to the Ostriker solution for isothermal, nonmagnetic, nonrotating filaments. We find that neither the analytic model nor the Alfvén wave model suffer from the unphysical density inversions noted by other authors. A Monte Carlo exploration of our parameter space is constrained by observational measurements of the Pigtail Molecular Cloud, the Double Helix Nebula, and the GC Molecular Tornado. Observable properties such as the velocity dispersion, filament radius, linear mass, and surface pressure can be used to derive three dimensionless constraints for our dimensionless models of these three objects. A virial analysis of these constrained models is studied for these three molecular tornadoes. We find that self-gravity is relatively unimportant, whereas magnetic fields and external pressure play a dominant role in the confinement and equilibrium radial structure of these objects.

Molecular microbial ecology manual

NARCIS (Netherlands)

Kowalchuk, G.A.; Bruijn, de F.J.; Head, I.M.; Akkermans, A.D.L.

2004-01-01

The field of microbial ecology has been revolutionized in the past two decades by the introduction of molecular methods into the toolbox of the microbial ecologist. This molecular arsenal has helped to unveil the enormity of microbial diversity across the breadth of the earth's ecosystems, and has

Molecular Stirrers in Action

NARCIS (Netherlands)

Chen, Jiawen; Kistemaker, Jos C. M.; Robertus, Jort; Feringa, Ben L.

2014-01-01

A series of first-generation light-driven molecular motors with rigid substituents of varying length was synthesized to act as "molecular stirrers". Their rotary motion was studied by H-1 NMR and UV-vis absorption spectroscopy in a variety of solvents with different polarity and viscosity.

Molecular Modelling

Directory of Open Access Journals (Sweden)

Aarti Sharma

2009-12-01

Full Text Available

Charge Transport Processes in Molecular Junctions

Science.gov (United States)

Smith, Christopher Eugene

Molecular electronics (ME) has evolved into a rich area of exploration that combines the fields of chemistry, materials, electronic engineering and computational modeling to explore the physics behind electronic conduction at the molecular level. Through studying charge transport properties of single molecules and nanoscale molecular materials the field has gained the potential to bring about new avenues for the miniaturization of electrical components where quantum phenomena are utilized to achieve solid state molecular device functionality. Molecular junctions are platforms that enable these studies and consist of a single molecule or a small group of molecules directly connected to electrodes. The work presented in this thesis has built upon the current understanding of the mechanisms of charge transport in ordered junctions using self-assembled monolayer (SAM) molecular thin films. Donor and acceptor compounds were synthesized and incorporated into SAMs grown on metal substrates then the transport properties were measured with conducting probe atomic force microscopy (CP-AFM). In addition to experimentally measured current-voltage (I-V) curves, the transport properties were addressed computationally and modeled theoretically. The key objectives of this project were to 1) investigate the impact of molecular structure on hole and electron charge transport, 2) understand the nature of the charge carriers and their structure-transport properties through long (chemically gated to modulate the transport. These results help advance our understanding of transport behavior in semiconducting molecular thin films, and open opportunities to engineer improved electronic functionality into molecular devices.

Bibliography of Soviet Laser Developments, Number 41, May - June 1979.

Science.gov (United States)

1980-01-10

complex molecule in the anisotropic theory of dye amplifiers and lasers. Acta physica polonica , v. A54, no. 6, 1978, 879-888. (RZhF, 6/79, 6D1338) 35...depolarization. Acta physica polonica , v. A54, no. 6, 1978, 823-831. (RZhF, 6/79, 6D1051) 448. Sevchenko, A.N., G.F. Stel’makh, and M.P. Tsvirko (0...of polarization of laser radiation in organic dye solutions. Acta physica et chemica. Szeged, no. 3, 1978, 381-385. (RZhF, 6/79, 6D1340) b

Bibliography of Soviet Laser Developments, Number 46, March - April 1980.

Science.gov (United States)

1981-02-05

single crystal. Acta physica polonica , v. A56, no. 4, 1979, 543-546. (RZhF, 4/80, 4D846) 650. Sverchkov, Yu.Ye., and V.P. Gapontsev (118). Parameters...levels of configurations 3d and 4p. Acta physica polonica , v. A56, no. 3, 1979, 425-430. (RZhF, 3/80, 3D279) 741. Yankovskiy, A.A. (3). Atomic spectral...Hungarian progress report on MHD plasma diagnostics. Acta technica Academiae scientiarum hungaricae, v. 87, no. 3-4, 1978, 231-232. (RZhF, 3/80, 3G259) 600

Bibliography of Soviet Laser Developments. Number 42, July-August 1979.

Science.gov (United States)

1980-05-01

process. Acta physica . polonica , v. A55, no. 1, 1979, 87-93. (RZhF, 8/79, 8D233) 34 212. Ozgo, Z., T. Banoevicz, and S. Kielich (NS). Three-photon...Fluorescence and laser parameters of three new anthracene derivatives. Acta physica polonica , v. A55, no. 1, 1979, 79-86. (RZhF, 8/79, 8D603) 223...dyve laser. Part 1. Acta physics polonica , v. A55, no. 1, 1979, 73-78. (lZhF, 8/79, 8D977) 37. Goryayova, Ye.M., A.A. Krashenlnnikov, and A.V. Shablya

International Conference on the Physics of Electronic and Atomic Collisions (14th) Held in Palo Alto, California on 24-30 July 1985 (Electronic and Atomic Collisions. Invited Papers)

Science.gov (United States)

1985-07-30

76] A. Zastawny, Acta . Phys. Polonica , A46 (1974) 39. 77] R. GrUnberg, Z. Naturforsch., A24 (169) 1039. 78] R. Grnberg, Z. Naturforsch., A 3 (1978...Rev. A12 (1975) 1825. 24) A.K. Pradhan, Phys. Rev. Lett. 32 (1983) 84. 47 (1981) 79. 25) Jia-Ming Li(C.M. Lee), Acta Physica Sinica 32 (1983) 84. 26...1985) XXX. 33) H. Bethe, Ann. Physik 5(1930) 325. 34) M. Inokuti, Rev. Mod. Phys. 43 (1971) 279. 35) Bo-Cang Tian, Jia-Ming Li(C.M. Lee), Acta Physica

Small business development for molecular diagnostics.

Science.gov (United States)

Anagostou, Anthanasia; Liotta, Lance A

2012-01-01

Molecular profiling, which is the application of molecular diagnostics technology to tissue and blood -specimens, is an integral element in the new era of molecular medicine and individualized therapy. Molecular diagnostics is a fertile ground for small business development because it can generate products that meet immediate demands in the health-care sector: (a) Detection of disease risk, or early-stage disease, with a higher specificity and sensitivity compared to previous testing methods, and (b) "Companion diagnostics" for stratifying patients to receive a treatment choice optimized to their individual disease. This chapter reviews the promise and challenges of business development in this field. Guidelines are provided for the creation of a business model and the generation of a marketing plan around a candidate molecular diagnostic product. Steps to commercialization are outlined using existing molecular diagnostics companies as learning examples.

Molecular ultrasound imaging: current status and future directions

International Nuclear Information System (INIS)

Deshpande, N.; Needles, A.; Willmann, J.K.

2010-01-01

Targeted contrast-enhanced ultrasound (molecular ultrasound) is an emerging imaging strategy that combines ultrasound technology with novel molecularly-targeted ultrasound contrast agents for assessing biological processes at the molecular level. Molecular ultrasound contrast agents are nano- or micro-sized particles that are targeted to specific molecular markers by adding high-affinity binding ligands onto the surface of the particles. Following intravenous administration, these targeted ultrasound contrast agents accumulate at tissue sites overexpressing specific molecular markers, thereby enhancing the ultrasound imaging signal. High spatial and temporal resolution, real-time imaging, non-invasiveness, relatively low costs, lack of ionising irradiation and wide availability of ultrasound systems are advantages compared to other molecular imaging modalities. In this article we review current concepts and future directions of molecular ultrasound imaging, including different classes of molecular ultrasound contrast agents, ongoing technical developments of pre-clinical and clinical ultrasound systems, the potential of molecular ultrasound for imaging different diseases at the molecular level, and the translation of molecular ultrasound into the clinic.

Molecular imaging in neurology and neuroscience

International Nuclear Information System (INIS)

Schreckenberger, M.

2007-01-01

Molecular imaging in neurology and neuroscience is a suspenseful and fast developing tool in order to quantitatively image genomics and proteomics by means of direct and indirect markers. Because of its high-sensitive tracer principle, nuclear medicine imaging has the pioneering task for the methodical progression of molecular imaging. The current development of molecular imaging in neurology changes from the use of indirect markers of gene and protein expression to the direct imaging of the molecular mechanisms. It is the aim of this article to give a short review on the status quo of molecular imaging in neurology with emphasis on clinically relevant aspects. (orig.)

Connotation and category of functional-molecular imaging

International Nuclear Information System (INIS)

Li Tianran; Tian Jiahe

2007-01-01

Function and molecular lmaging represent medical imaging' s direction. The review article introduce function and molecular's concept and category and its characteristic. Comparing with traditionary classics radiology, function and molecular imaging have many features, such as micro-mount and specificity and quantitative. There are many technology about function and molecular imaging. Function and molecular imaging is important ingredient of modern medical and play a considerable role. (authors)

Ionic and Molecular Liquids

DEFF Research Database (Denmark)

Chaban, Vitaly V.; Prezhdo, Oleg

2013-01-01

applications of RTILs in combination with molecular liquids, concentrating on three significant areas: (1) the use of molecular liquids to decrease the viscosity of RTILs; (2) the role of RTIL micelle formation in water and organic solvents; and (3) the ability of RTILs to adsorb pollutant gases. Current...

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage.

Science.gov (United States)

Quant, Maria; Lennartson, Anders; Dreos, Ambra; Kuisma, Mikael; Erhart, Paul; Börjesson, Karl; Moth-Poulsen, Kasper

2016-09-05

Molecular solar-thermal energy storage systems are based on molecular switches that reversibly convert solar energy into chemical energy. Herein, we report the synthesis, characterization, and computational evaluation of a series of low molecular weight (193-260 g mol(-1) ) norbornadiene-quadricyclane systems. The molecules feature cyano acceptor and ethynyl-substituted aromatic donor groups, leading to a good match with solar irradiation, quantitative photo-thermal conversion between the norbornadiene and quadricyclane, as well as high energy storage densities (396-629 kJ kg(-1) ). The spectroscopic properties and energy storage capability have been further evaluated through density functional theory calculations, which indicate that the ethynyl moiety plays a critical role in obtaining the high oscillator strengths seen for these molecules. © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

UNC Pembroke Laser Scanning Confocal Microscopy Facility

Science.gov (United States)

2016-04-29

an aggregation-dependent manner. Biochim Biophys Acta (Mol. Basis of Disease) 1812:1664-1674. Technology Transfer 1    Scientific progress and...receptors and presynaptic markers in an aggregation-dependent manner. Biochim Biophys Acta (Mol. Basis of Disease) 1812:1664-1674.

Molecular studies by electron spectroscopy

International Nuclear Information System (INIS)

Hansteen, J.M.

1977-01-01

Experience gained in experimental nuclear physics has played a large role in the development of electron spectroscopy as a powerful tool for studying chemical systems. The use of ESCA (Electron Spectroscopy for Chemical Analysis) for the mapping of molecular properties connected with inner as well as outer electron shells is reviewed, mainly from a phenomological point of view. Molecular Auger electron spectroscopy is described as a means of gaining information on details in molecular structure, simultaneously being extensively applied for surface studies. Future highly promising research areas for molecular electron spectroscopy are suggested to be (e,2e) processes as well as continued exploitation of synchrotron radiation from high energy nuclear devices. (Auth.)

Microfluidic technology for molecular diagnostics.

Science.gov (United States)

Robinson, Tom; Dittrich, Petra S

2013-01-01

Molecular diagnostics have helped to improve the lives of millions of patients worldwide by allowing clinicians to diagnose patients earlier as well as providing better ongoing therapies. Point-of-care (POC) testing can bring these laboratory-based techniques to the patient in a home setting or to remote settings in the developing world. However, despite substantial progress in the field, there still remain many challenges. Progress in molecular diagnostics has benefitted greatly from microfluidic technology. This chapter aims to summarise the more recent advances in microfluidic-based molecular diagnostics. Sections include an introduction to microfluidic technology, the challenges of molecular diagnostics, how microfluidic advances are working to solve these issues, some alternative design approaches, and detection within these systems.

The structure of molecular liquids. Neutron diffraction and molecular dynamics simulations

International Nuclear Information System (INIS)

Bianchi, L.

2000-05-01

Neutron diffraction (ND) measurements on liquid methanol (CD 3 OD, CD 3 O(H/D), CD 3 OH) under ambient conditions were performed to obtain the distinct (intra- + inter-molecular), G dist (r) and inter-molecular, G inter (r) radial distribution functions (rdfs) for the three samples. The H/D substitution on hydroxyl-hydrogen (Ho) has been used to extract the partial distribution functions, G XHo (r) (X=C, O, and H - a methyl hydrogen) and G XX (r) at both the distinct and inter-molecular levels from the difference techniques of ND. The O-Ho bond length, which has been the subject of controversy in the past, is found purely from the distinct partial distribution function, G XHo (r) to be 0.98 ± 0.01 A. The C-H distance obtained from the distinct G XX (r) partial is 1.08 ± 0.01 A. These distances determined by fitting an intra-molecular model to the total distinct structure functions are 0.961 ± 0.001 A and 1.096 ± 0.001 A, respectively. The inter-molecular G XX (r) function, dominated by contributions from the methyl groups, apart from showing broad oscillations extending up to ∼14 A is featureless, mainly because of cancellation effects from six contributing pairs. The Ho-Ho partial pair distribution function (pdf), g HoHo (r), determined from the second order difference, shows that only one other Ho atom can be found within a mean Ho-Ho separation of 2.36 A. The average position of the O-Ho hydrogen bond determined for the first time purely from experimental inter-molecular G XHo (r) partial distribution function is found to be at 1.75 ± 0.03 A. The experimental structural results at the partial distribution level are compared with those obtained from molecular dynamics (MD) simulations performed in NVE ensemble by using both 3- and 6-site force field models for the first time in this study. The MD simulations with both the models reproduce the ND rdfs rather well. However, discrepancies begin to appear between the simulated and the experimental partial

Surface-Enhanced Raman Scattering in Molecular Junctions.

Science.gov (United States)

Iwane, Madoka; Fujii, Shintaro; Kiguchi, Manabu

2017-08-18

Surface-enhanced Raman scattering (SERS) is a surface-sensitive vibrational spectroscopy that allows Raman spectroscopy on a single molecular scale. Here, we present a review of SERS from molecular junctions, in which a single molecule or molecules are made to have contact from the top to the bottom of metal surfaces. The molecular junctions are nice platforms for SERS as well as transport measurement. Electronic characterization based on the transport measurements of molecular junctions has been extensively studied for the development of miniaturized electronic devices. Simultaneous SERS and transport measurement of the molecular junctions allow both structural (geometrical) and electronic information on the single molecule scale. The improvement of SERS measurement on molecular junctions open the door toward new nanoscience and nanotechnology in molecular electronics.

Molecular Detection of Antimicrobial Resistance

Science.gov (United States)

Fluit, Ad C.; Visser, Maarten R.; Schmitz, Franz-Josef

2001-01-01

The determination of antimicrobial susceptibility of a clinical isolate, especially with increasing resistance, is often crucial for the optimal antimicrobial therapy of infected patients. Nucleic acid-based assays for the detection of resistance may offer advantages over phenotypic assays. Examples are the detection of the methicillin resistance-encoding mecA gene in staphylococci, rifampin resistance in Mycobacterium tuberculosis, and the spread of resistance determinants across the globe. However, molecular assays for the detection of resistance have a number of limitations. New resistance mechanisms may be missed, and in some cases the number of different genes makes generating an assay too costly to compete with phenotypic assays. In addition, proper quality control for molecular assays poses a problem for many laboratories, and this results in questionable results at best. The development of new molecular techniques, e.g., PCR using molecular beacons and DNA chips, expands the possibilities for monitoring resistance. Although molecular techniques for the detection of antimicrobial resistance clearly are winning a place in routine diagnostics, phenotypic assays are still the method of choice for most resistance determinations. In this review, we describe the applications of molecular techniques for the detection of antimicrobial resistance and the current state of the art. PMID:11585788

Principles of molecular oncology

National Research Council Canada - National Science Library

Bronchud, Miguel H

2008-01-01

...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

Making molecular machines work

NARCIS (Netherlands)

Browne, Wesley R.; Feringa, Ben L.

2006-01-01

In this review we chart recent advances in what is at once an old and very new field of endeavour the achievement of control of motion at the molecular level including solid-state and surface-mounted rotors, and its natural progression to the development of synthetic molecular machines. Besides a

Principles of molecular oncology

National Research Council Canada - National Science Library

Bronchud, Miguel H; Thomas, E. Donnall; Weatherall, D. J; Crowther, D. G

2004-01-01

...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

Current state of molecular imaging research

International Nuclear Information System (INIS)

Grimm, J.; Wunder, A.

2005-01-01

The recent years have seen significant advances in both molecular biology, allowing the identification of genes and pathways related to disease, and imaging technologies that allow for improved spatial and temporal resolution, enhanced sensitivity, better depth penetration, improved image processing, and beneficial combinations of different imaging modalities. These advances have led to a paradigm shift in the scope of diagnostic imaging. The traditional role of radiological diagnostic imaging is to define gross anatomy and structure in order to detect pathological abnormalities. Available contrast agents are mostly non-specific and can be used to image physiological processes such as changes in blood volume, flow, and perfusion but not to demonstrate pathological alterations at molecular levels. However, alterations at the anatomical-morphological level are relatively late manifestations of underlying molecular changes. Using molecular probes or markers that bind specifically to molecular targets allows for the non-invasive visualization and quantitation of biological processes such as gene expression, apoptosis, or angiogenesis at the molecular level within intact living organisms. This rapidly evolving, multidisciplinary approach, referred to as molecular imaging, promises to enable early diagnosis, can provide improved classification of stage and severity of disease, an objective assessment of treatment efficacy, and a reliable prognosis. Furthermore, molecular imaging is an important tool for the evaluation of physiological and pathophysiological processes, and for the development of new therapies. This article comprises a review of current technologies of molecular imaging, describes the development of contrast agents and various imaging modalities, new applications in specific disease models, and potential future developments. (orig.)

Electrical properties of molecular crystals

International Nuclear Information System (INIS)

Barraud, A.

1968-01-01

This literature survey summarizes the electrical properties of molecular crystals: molecular crystal structure, transport and excitation mechanisms of charge-carriers, and differences compared to inorganic semi-conductors. The main results concerning the electrical conductivity of the most-studied molecular crystals are presented, together with the optical and photo-electrical properties of these crystals. Finally the different types of electrical measurements used are reviewed, as well as the limits of each method. (author) [fr

Leishmania infections: Molecular targets and diagnosis

Czech Academy of Sciences Publication Activity Database

Akhoundi, M.; Downing, T.; Votýpka, Jan; Kuhls, K.; Lukeš, Julius; Cannet, A.; Ravel, C.; Marty, P.; Delaunay, P.; Kasbari, M.; Granouillac, B.; Gradoni, L.; Sereno, D.

2017-01-01

Roč. 57, OCT (2017), s. 1-29 ISSN 0098-2997 Institutional support: RVO:60077344 Keywords : molecular markers * diagnostic methods * hybrid strains * sympatric species * genome-wide map Subject RIV: EB - Genetics ; Molecular Biology OBOR OECD: Biochemistry and molecular biology Impact factor: 5.686, year: 2016

Molecular form factors in X-ray crystallography

NARCIS (Netherlands)

Groenewegen, P.P.M.; Feil, D.

1969-01-01

The calculation of molecular form factors from ab initio molecular electronic wavefunctions is discussed, and a scheme for application to X-ray diffraction structure analysis is given. The method is used to calculate the form factor of the NH+4 molecular ion from three accurate molecular

Narrative preaching - yet another perspective | Van Rensburg | Acta ...

African Journals Online (AJOL)

The theme of narrative preaching has been widely discussed for more than a decade. However, only recently did the interest in this form of communication of the gospel of Jesus Christ become apparent within the congregational context. Ministers increasingly find it necessary to adopt a new approach in preaching.

Open-Ended Narrative and Moral Formation | Klaasen | Acta ...

African Journals Online (AJOL)

The PDF file you selected should load here if your Web browser has a PDF reader plug-in installed (for example, a recent version of Adobe Acrobat Reader). If you would like more information about how to print, save, and work with PDFs, Highwire Press provides a helpful Frequently Asked Questions about PDFs.

Narrative temporality and Johannine symbolism: research | Ito | Acta ...

African Journals Online (AJOL)

? To investigate this is the purpose of this article. The notion of narrative temporality is not new in the study of Biblical texts. However, there have not been many studies which make this notion their main thrust. Rather, generally speaking, it has ...

Paul, military imagery and social disadvantage | Punt | Acta ...

African Journals Online (AJOL)

In the past, attention for the social position or standing of the early Jesus followers was overrun by concerns for the theological and religious dimensions of those communities. The role of the Roman Empire and the impact of its military forces on the lives of people have generated even less attention. Paul's use of military ...

Radical Orthodoxy - Its ecumenical vision | Ward | Acta Theologica

African Journals Online (AJOL)

The first book in the Series Radical Orthodoxy (RO) was not meant to be programmatic or set out to change the direction of modern theology. There are certain shared sensibilities among its authors and, principally, an ecumenical vision. This article sketches the nature of that ecumenical vision that begins with the way in ...

Poverty Relief or Poverty Eradication? | Kritzinger | Acta Theologica

African Journals Online (AJOL)

The author challenges the reader to make two mindshifts: from a focus on poverty relief to an emphasis on poverty eradication; and from viewing the poor as the objects of poverty alleviation to accepting them as the subjects of poverty eradication. The case is argued and a practical approach towards poverty eradication is ...

Kom ons skryf 'n Psalm! | Snyman | Acta Theologica

African Journals Online (AJOL)

psalms of the setting in life (Sitz im Leben) of the psalms. Due to the personal nature of the psalms, the exact setting in life was even deliberately obscured. This should caution modern day researchers of the canonical Psalms to be mindful of the fact ...

Lead poisoning in ancient Rome | Retief | Acta Theologica

African Journals Online (AJOL)

Lead was known to the ancients from at least the 4th millennium BC, but its use increased markedly during Roman times, to the extent that it became a health hazard. Mines and foundry furnaces caused air pollution; lead was extensively used in plumbing; domestic utensils were made of lead and pewter, and lead salts ...

Molecular detection of pathogens in water--the pros and cons of molecular techniques.

Science.gov (United States)

Girones, Rosina; Ferrús, Maria Antonia; Alonso, José Luis; Rodriguez-Manzano, Jesus; Calgua, Byron; Corrêa, Adriana de Abreu; Hundesa, Ayalkibet; Carratala, Anna; Bofill-Mas, Sílvia

2010-08-01

Pollution of water by sewage and run-off from farms produces a serious public health problem in many countries. Viruses, along with bacteria and protozoa in the intestine or in urine are shed and transported through the sewer system. Even in highly industrialized countries, pathogens, including viruses, are prevalent throughout the environment. Molecular methods are used to monitor viral, bacterial, and protozoan pathogens, and to track pathogen- and source-specific markers in the environment. Molecular techniques, specifically polymerase chain reaction-based methods, provide sensitive, rapid, and quantitative analytical tools with which to study such pathogens, including new or emerging strains. These techniques are used to evaluate the microbiological quality of food and water, and to assess the efficiency of virus removal in drinking and wastewater treatment plants. The range of methods available for the application of molecular techniques has increased, and the costs involved have fallen. These developments have allowed the potential standardization and automation of certain techniques. In some cases they facilitate the identification, genotyping, enumeration, viability assessment, and source-tracking of human and animal contamination. Additionally, recent improvements in detection technologies have allowed the simultaneous detection of multiple targets in a single assay. However, the molecular techniques available today and those under development require further refinement in order to be standardized and applicable to a diversity of matrices. Water disinfection treatments may have an effect on the viability of pathogens and the numbers obtained by molecular techniques may overestimate the quantification of infectious microorganisms. The pros and cons of molecular techniques for the detection and quantification of pathogens in water are discussed. (c) 2010 Elsevier Ltd. All rights reserved.

Pitfall in quantum mechanical/molecular mechanical molecular dynamics simulation of small solutes in solution.

Science.gov (United States)

Hu, Hao; Liu, Haiyan

2013-05-30

Developments in computing hardware and algorithms have made direct molecular dynamics simulation with the combined quantum mechanical/molecular mechanical methods affordable for small solute molecules in solution, in which much improved accuracy can be obtained via the quantum mechanical treatment of the solute molecule and even sometimes water molecules in the first solvation shell. However, unlike the conventional molecular mechanical simulations of large molecules, e.g., proteins, in solutions, special care must be taken in the technical details of the simulation, including the thermostat of the solute/solvent system, so that the conformational space of the solute molecules can be properly sampled. We show here that the common setup for classical molecular mechanical molecular dynamics simulations, such as the Berendsen or single Nose-Hoover thermostat, and/or rigid water models could lead to pathological sampling of the solutes' conformation. In the extreme example of a methanol molecule in aqueous solution, improper and sluggish setups could generate two peaks in the distribution of the O-H bond length. We discuss the factors responsible for this somewhat unexpected result and evoke a simple and ancient technical fix-up to resolve this problem.

Electronic structure of molecular Rydberg states of some small molecules and molecular ion

International Nuclear Information System (INIS)

Sun Biao; Li Jiaming

1993-01-01

Based on an independent-particle-approximation (i.e. the multiple scattering self-consistent-field theory), the electronic structures of Rydberg states of the small diatomic molecules H 2 , He 2 and the He 2 + molecular ion were studied. The principal quantum number of the first state of the Rydberg series is determined from a convention of the limit of the molecular electronic configuration. The dynamics of the excited molecules and molecular ion has been elucidated. The theoretical results are in fair agreement with the existing experimental measurements, thus they can serve as a reliable basis for future refined treatment such as the configuration interaction calculation

Molecular-Scale Electronics: From Concept to Function.

Science.gov (United States)

Xiang, Dong; Wang, Xiaolong; Jia, Chuancheng; Lee, Takhee; Guo, Xuefeng

2016-04-13

Creating functional electrical circuits using individual or ensemble molecules, often termed as "molecular-scale electronics", not only meets the increasing technical demands of the miniaturization of traditional Si-based electronic devices, but also provides an ideal window of exploring the intrinsic properties of materials at the molecular level. This Review covers the major advances with the most general applicability and emphasizes new insights into the development of efficient platform methodologies for building reliable molecular electronic devices with desired functionalities through the combination of programmed bottom-up self-assembly and sophisticated top-down device fabrication. First, we summarize a number of different approaches of forming molecular-scale junctions and discuss various experimental techniques for examining these nanoscale circuits in details. We then give a full introduction of characterization techniques and theoretical simulations for molecular electronics. Third, we highlight the major contributions and new concepts of integrating molecular functionalities into electrical circuits. Finally, we provide a critical discussion of limitations and main challenges that still exist for the development of molecular electronics. These analyses should be valuable for deeply understanding charge transport through molecular junctions, the device fabrication process, and the roadmap for future practical molecular electronics.

Bibliography of Soviet Laser Developments, No. 16, April - June 1974

Science.gov (United States)

1974-11-01

Radiofiz Acta physica polonica Bulletin de I’Academic Polonaise del Sciences. Serie des Sciences Terhniqurs Akademiya nauk Armyanskoy SSR. DokUdy...V. Kryukov (0). Spectral kinetics of radiation from complex organic dye solution lasers. Acta phys. et ehem. Szeged, v. 19, no

Determining the stereochemical structures of molecular ions by ''Coulomb-explosion'' techniques with fast (MeV) molecular ion beams

International Nuclear Information System (INIS)

Gemmell, D.S.

1980-01-01

Recent studies on the dissociation of fast (MeV) molecular ion beams in thin foils suggest a novel alternative approach to the determination of molecular ion structures. In this article we review some recent high-resolution studies on the interactions of fast molecular ion beams with solid and gaseous targets and indicate how such studies may be applied to the problem of determining molecular ion structures. The main features of the Coulomb explosion of fast-moving molecular ion projectiles and the manner in which Coulomb-explosion techniques may be applied to the problem (difficult to attack by more conventional means) of determining the stereochemical structures of molecular ions has been described in this paper. Examples have been given of early experiments designed to elicit structure information. The techniques are still in their infancy, and it is to be expected that as both the technology and the analysis are refined, the method will make valuable contributions to the determination of molecular ion structures

Molecular scale

Directory of Open Access Journals (Sweden)

Christopher H. Childers

2016-03-01

Full Text Available This manuscript demonstrates the molecular scale cure rate dependence of di-functional epoxide based thermoset polymers cured with amines. A series of cure heating ramp rates were used to determine the influence of ramp rate on the glass transition temperature (Tg and sub-Tg transitions and the average free volume hole size in these systems. The networks were comprised of 3,3′-diaminodiphenyl sulfone (33DDS and diglycidyl ether of bisphenol F (DGEBF and were cured at ramp rates ranging from 0.5 to 20 °C/min. Differential scanning calorimetry (DSC and NIR spectroscopy were used to explore the cure ramp rate dependence of the polymer network growth, whereas broadband dielectric spectroscopy (BDS and free volume hole size measurements were used to interrogate networks’ molecular level structural variations upon curing at variable heating ramp rates. It was found that although the Tg of the polymer matrices was similar, the NIR and DSC measurements revealed a strong correlation for how these networks grow in relation to the cure heating ramp rate. The free volume analysis and BDS results for the cured samples suggest differences in the molecular architecture of the matrix polymers due to cure heating rate dependence.

A Focus on Triazolium as a Multipurpose Molecular Station for pH-Sensitive Interlocked Crown-Ether-Based Molecular Machines.

Science.gov (United States)

Coutrot, Frédéric

2015-10-01

The control of motion of one element with respect to others in an interlocked architecture allows for different co-conformational states of a molecule. This can result in variations of physical or chemical properties. The increase of knowledge in the field of molecular interactions led to the design, the synthesis, and the study of various systems of molecular machinery in a wide range of interlocked architectures. In this field, the discovery of new molecular stations for macrocycles is an attractive way to conceive original molecular machines. In the very recent past, the triazolium moiety proved to interact with crown ethers in interlocked molecules, so that it could be used as an ideal molecular station. It also served as a molecular barrier in order to lock interlaced structures or to compartmentalize interlocked molecular machines. This review describes the recently reported examples of pH-sensitive triazolium-containing molecular machines and their peculiar features.

Soluble Molecularly Imprinted Nanorods for Homogeneous Molecular Recognition

Directory of Open Access Journals (Sweden)

Rongning Liang

2018-03-01

Full Text Available Nowadays, it is still difficult for molecularly imprinted polymers (MIPs to achieve homogeneous recognition since they cannot be easily dissolved in organic or aqueous phase. To address this issue, soluble molecularly imprinted nanorods have been synthesized by using soluble polyaniline doped with a functionalized organic protonic acid as the polymer matrix. By employing 1-naphthoic acid as a model, the proposed imprinted nanorods exhibit an excellent solubility and good homogeneous recognition ability. The imprinting factor for the soluble imprinted nanoroads is 6.8. The equilibrium dissociation constant and the apparent maximum number of the proposed imprinted nanorods are 248.5 μM and 22.1 μmol/g, respectively. We believe that such imprinted nanorods may provide an appealing substitute for natural receptors in homogeneous recognition related fields.

Soluble Molecularly Imprinted Nanorods for Homogeneous Molecular Recognition

Science.gov (United States)

Liang, Rongning; Wang, Tiantian; Zhang, Huan; Yao, Ruiqing; Qin, Wei

2018-03-01

Nowadays, it is still difficult for molecularly imprinted polymer (MIPs) to achieve homogeneous recognition since they cannot be easily dissolved in organic or aqueous phase. To address this issue, soluble molecularly imprinted nanorods have been synthesized by using soluble polyaniline doped with a functionalized organic protonic acid as the polymer matrix. By employing 1-naphthoic acid as a model, the proposed imprinted nanorods exhibit an excellent solubility and good homogeneous recognition ability. The imprinting factor for the soluble imprinted nanoroads is 6.8. The equilibrium dissociation constant and the apparent maximum number of the proposed imprinted nanorods are 248.5 μM and 22.1 μmol/g, respectively. We believe that such imprinted nanorods may provide an appealing substitute for natural receptors in homogeneous recognition related fields.

Stereodivergent synthesis with a programmable molecular machine

Science.gov (United States)

Kassem, Salma; Lee, Alan T. L.; Leigh, David A.; Marcos, Vanesa; Palmer, Leoni I.; Pisano, Simone

2017-09-01

It has been convincingly argued that molecular machines that manipulate individual atoms, or highly reactive clusters of atoms, with Ångström precision are unlikely to be realized. However, biological molecular machines routinely position rather less reactive substrates in order to direct chemical reaction sequences, from sequence-specific synthesis by the ribosome to polyketide synthases, where tethered molecules are passed from active site to active site in multi-enzyme complexes. Artificial molecular machines have been developed for tasks that include sequence-specific oligomer synthesis and the switching of product chirality, a photo-responsive host molecule has been described that is able to mechanically twist a bound molecular guest, and molecular fragments have been selectively transported in either direction between sites on a molecular platform through a ratchet mechanism. Here we detail an artificial molecular machine that moves a substrate between different activating sites to achieve different product outcomes from chemical synthesis. This molecular robot can be programmed to stereoselectively produce, in a sequential one-pot operation, an excess of any one of four possible diastereoisomers from the addition of a thiol and an alkene to an α,β-unsaturated aldehyde in a tandem reaction process. The stereodivergent synthesis includes diastereoisomers that cannot be selectively synthesized through conventional iminium-enamine organocatalysis. We anticipate that future generations of programmable molecular machines may have significant roles in chemical synthesis and molecular manufacturing.

Computational Design of Molecularly Imprinted Polymers

Science.gov (United States)

Subrahmanyam, Sreenath; Piletsky, Sergey A.

Artificial receptors have been in use for several decades as sensor elements, in affinity separation, and as models for investigation of molecular recognition. Although there have been numerous publications on the use of molecular modeling in characterization of their affinity and selectivity, very few attempts have been made on the application of molecular modeling in computational design of synthetic receptors. This chapter discusses recent successes in the use of computational design for the development of one particular branch of synthetic receptors - molecularly imprinted polymers.

[Towards a molecular psychiatry].

Science.gov (United States)

de la Fuente, J R

1988-06-01

Recent research data from psychopharmacology, brain imaging and molecular genetics support the notion of a new psychiatric frontier: that of molecular psychiatry. Identification of different subtypes of neurotransmitter receptors and their changes in density and sensitivity in response to endogenous ligands and/or psychotropic drugs may account for the clinical expression of various behavioral phenomena, including some psychiatric disorders. Brain imaging, in particular positron-emission tomographic evaluations, are likely to change psychiatric nosology. New diagnostic elements derived from these scanners will allow to associate psychotic states to neuroreceptor changes. Molecular genetics has shown that bipolar affective disorder can be caused by a single gene. A strong linkage seems to exist between a gene locus on chromosome 11 and bipolar illness. An amyloid gene located on chromosome 21 has also been shown to be strongly related to familial Alzheimer's disease. While genetic heterogeneity limits the screening value of these findings, the powerful techniques of molecular biology have entered the field of psychiatry. Ethical issues regarding DNA immortality, gene cloning and gene therapy will strengthen this relationship.

[Molecular techniques in mycology].

Science.gov (United States)

Rodríguez-Tudela, Juan Luis; Cuesta, Isabel; Gómez-López, Alicia; Alastruey-Izquierdo, Ana; Bernal-Martínez, Leticia; Cuenca-Estrella, Manuel

2008-11-01

An increasing number of molecular techniques for the diagnosis of fungal infections have been developed in the last few years, due to the growing prevalence of mycoses and the length of time required for diagnosis when classical microbiological methods are used. These methods are designed to resolve the following aspects of mycological diagnosis: a) Identification of fungi to species level by means of sequencing relevant taxonomic targets; b) early clinical diagnosis of invasive fungal infections; c) detection of molecular mechanisms of resistance to antifungal agents; and d) molecular typing of fungi. Currently, these methods are restricted to highly developed laboratories. However, some of these techniques will probably be available in daily clinical practice in the near future.

Molecular sciences

International Nuclear Information System (INIS)

Anon.

1975-01-01

The research in molecular sciences summarized includes photochemistry, radiation chemistry, geophysics, electromechanics, heavy-element oxidizers , heavy element chemistry collisions, atoms, organic solids. A list of publications is included

Alterações moleculares no Mieloma Múltiplo Molecular abnormalities in Multiple Myeloma

Directory of Open Access Journals (Sweden)

Esteban Braggio

2007-03-01

Full Text Available Nos últimos anos tem acontecido uma revolução no conhecimento dos mecanismos moleculares envolvidos na patogênese do mieloma múltiplo, principalmente devido à incorporação de técnicas de citogenética molecular (hibridização in situ fluorescente - FISH e biologia molecular (Reação em cadeia da polimerase - PCR, hibridização genômica comparativa baseada em microarranjos - aCGH e microarranjos de RNA. Estas técnicas permitem estudar as células em interfase e detectar alterações cromossômicas crípticas, superando assim problemas metodológicos relacionados à análise por citogenética convencional. Por outro lado, a complexidade metodológica relacionada com a realização das técnicas de FISH e biologia molecular tem impossibilitado que sejam amplamente utilizadas na rotina laboratorial. Este trabalho tem como objetivo fazer uma revisão das principais vias moleculares alteradas no mieloma múltiplo, o seu valor prognóstico e a sua utilização na estratificação dos pacientes em diferentes grupos de risco. São detalhadas diferentes abordagens metodológicas e uma ênfase especial é dada em relação à importância da análise se restringir exclusivamente às células plasmocitárias. Por último, discutimos uma série de prioridades e estratégias de estudo na rotina laboratorial.In recent years, we have seen an explosion in knowledge on genetic and cytogenetic mechanisms involved in the pathogenesis of multiple myeloma, mainly due to the incorporation of molecular tools in its study (fluorescence in situ hybridization - FISH, Real time PCR and RNA microarrays. These tools have enabled the study of cells in interphase and to detect cryptic chromosomal abnormalities, replacing cytogenetic techniques. The technical complexities associated with the performance of these tests, however, have limited their widespread applicability in routine clinical practice. The aim of this work is to review the present status of our

Molecular Beacons in Diagnostics

OpenAIRE

Tyagi, Sanjay; Kramer, Fred Russell

2012-01-01

Recent technical advances have begun to realize the potential of molecular beacons to test for diverse infections in clinical diagnostic laboratories. These include the ability to test for, and quantify, multiple pathogens in the same clinical sample, and to detect antibiotic resistant strains within hours. The design principles of molecular beacons have also spawned a variety of allied technologies.

Clustering the Orion B giant molecular cloud based on its molecular emission

Science.gov (United States)

Bron, Emeric; Daudon, Chloé; Pety, Jérôme; Levrier, François; Gerin, Maryvonne; Gratier, Pierre; Orkisz, Jan H.; Guzman, Viviana; Bardeau, Sébastien; Goicoechea, Javier R.; Liszt, Harvey; Öberg, Karin; Peretto, Nicolas; Sievers, Albrecht; Tremblin, Pascal

2018-02-01

Context. Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single molecular line to separate the spatial components of the cloud. In contrast, wide field spectral imaging over a large spectral bandwidth in the (sub)mm domain now allows one to combine multiple molecular tracers to understand the different physical and chemical phases that constitute giant molecular clouds (GMCs). Aims: We aim at using multiple tracers (sensitive to different physical processes and conditions) to segment a molecular cloud into physically/chemically similar regions (rather than spatially connected components), thus disentangling the different physical/chemical phases present in the cloud. Methods: We use a machine learning clustering method, namely the Meanshift algorithm, to cluster pixels with similar molecular emission, ignoring spatial information. Clusters are defined around each maximum of the multidimensional probability density function (PDF) of the line integrated intensities. Simple radiative transfer models were used to interpret the astrophysical information uncovered by the clustering analysis. Results: A clustering analysis based only on the J = 1-0 lines of three isotopologues of CO proves sufficient to reveal distinct density/column density regimes (nH 100 cm-3, 500 cm-3, and >1000 cm-3), closely related to the usual definitions of diffuse, translucent and high-column-density regions. Adding two UV-sensitive tracers, the J = 1-0 line of HCO+ and the N = 1-0 line of CN, allows us to distinguish two clearly distinct chemical regimes, characteristic of UV-illuminated and UV-shielded gas. The UV-illuminated regime shows overbright HCO+ and CN emission, which we relate to a photochemical enrichment effect. We also find a tail of high CN/HCO+ intensity ratio in UV-illuminated regions. Finer distinctions in density classes (nH 7 × 103 cm-3, 4 × 104 cm-3) for the densest regions are also

Establishing molecular microbiology facilities in developing countries

Directory of Open Access Journals (Sweden)

Salman S. Ahmed

2015-11-01

Full Text Available Summary: Microbiology laboratories play an important role in epidemiology and infection control programs. Within microbiology laboratories, molecular microbiology techniques have revolutionized the identification and surveillance of infectious diseases. The combination of excellent sensitivity, specificity, low contamination levels and speed has made molecular techniques appealing methods for the diagnosis of many infectious diseases. In a well-equipped microbiology laboratory, the facility designated for molecular techniques remains indiscrete. However, in most developing countries, poor infrastructure and laboratory mismanagement have precipitated hazardous consequences. The establishment of a molecular microbiology facility within a microbiology laboratory remains fragmented. A high-quality laboratory should include both conventional microbiology methods and molecular microbiology techniques for exceptional performance. Furthermore, it should include appropriate laboratory administration, a well-designed facility, laboratory procedure standardization, a waste management system, a code of practice, equipment installation and laboratory personnel training. This manuscript lays out fundamental issues that need to be addressed when establishing a molecular microbiology facility in developing countries. Keywords: Developing country, Molecular technique, Molecular microbiology laboratory

Light-driven molecular current switch

Czech Academy of Sciences Publication Activity Database

Nešpůrek, Stanislav; Toman, Petr; Sworakowski, J.; Lipinski, J.

2002-01-01

Roč. 2, č. 4 (2002), s. 299-304 ISSN 1567-1739. [Multilateral Symposium between the Korean Academy of Science and Technology and the Foreign Academies. Seoul, 08.05.2002-10.05.2002] R&D Projects: GA AV ČR IAA1050901 Grant - others:GA-(PL) 4T09A 13222 Institutional research plan: CEZ:AV0Z4050913 Keywords : molecular switch * molecular electronics * charge transport Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.117, year: 2002

Molecular Orientation in Two Component Vapor-Deposited Glasses: Effect of Substrate Temperature and Molecular Shape

Science.gov (United States)

Powell, Charles; Jiang, Jing; Walters, Diane; Ediger, Mark

Vapor-deposited glasses are widely investigated for use in organic electronics including the emitting layers of OLED devices. These materials, while macroscopically homogenous, have anisotropic packing and molecular orientation. By controlling this orientation, outcoupling efficiency can be increased by aligning the transition dipole moment of the light-emitting molecules parallel to the substrate. Light-emitting molecules are typically dispersed in a host matrix, as such, it is imperative to understand molecular orientation in two-component systems. In this study we examine two-component vapor-deposited films and the orientations of the constituent molecules using spectroscopic ellipsometry, UV-vis and IR spectroscopy. The role of temperature, composition and molecular shape as it effects molecular orientation is examined for mixtures of DSA-Ph in Alq3 and in TPD. Deposition temperature relative to the glass transition temperature of the two-component mixture is the primary controlling factor for molecular orientation. In mixtures of DSA-Ph in Alq3, the linear DSA-Ph has a horizontal orientation at low temperatures and slight vertical orientation maximized at 0.96Tg,mixture, analogous to one-component films.

Molecular dewetting on insulators

International Nuclear Information System (INIS)

Burke, S A; Topple, J M; Gruetter, P

2009-01-01

Recent attention given to the growth and morphology of organic thin films with regard to organic electronics has led to the observation of dewetting (a transition from layer(s) to islands) of molecular deposits in many of these systems. Dewetting is a much studied phenomenon in the formation of polymer and liquid films, but its observation in thin films of the 'small' molecules typical of organic electronics requires additional consideration of the structure of the interface between the molecular film and the substrate. This review covers some key concepts related to dewetting and molecular film growth. In particular, the origins of different growth modes and the thickness dependent interactions which give rise to dewetting are discussed in terms of surface energies and the disjoining pressure. Characteristics of molecular systems which may lead to these conditions, including the formation of metastable interface structures and commensurate-incommensurate phase transitions, are also discussed. Brief descriptions of some experimental techniques which have been used to study molecular dewetting are given as well. Examples of molecule-on-insulator systems which undergo dewetting are described in some detail, specifically perylene derivatives on alkali halides, C 60 on alkali halides, and the technologically important system of pentacene on SiO 2 . These examples point to some possible predicting factors for the occurrence of dewetting, most importantly the formation of an interface layer which differs from the bulk crystal structure. (topical review)

Molecular dewetting on insulators.

Science.gov (United States)

Burke, S A; Topple, J M; Grütter, P

2009-10-21

Recent attention given to the growth and morphology of organic thin films with regard to organic electronics has led to the observation of dewetting (a transition from layer(s) to islands) of molecular deposits in many of these systems. Dewetting is a much studied phenomenon in the formation of polymer and liquid films, but its observation in thin films of the 'small' molecules typical of organic electronics requires additional consideration of the structure of the interface between the molecular film and the substrate. This review covers some key concepts related to dewetting and molecular film growth. In particular, the origins of different growth modes and the thickness dependent interactions which give rise to dewetting are discussed in terms of surface energies and the disjoining pressure. Characteristics of molecular systems which may lead to these conditions, including the formation of metastable interface structures and commensurate-incommensurate phase transitions, are also discussed. Brief descriptions of some experimental techniques which have been used to study molecular dewetting are given as well. Examples of molecule-on-insulator systems which undergo dewetting are described in some detail, specifically perylene derivatives on alkali halides, C(60) on alkali halides, and the technologically important system of pentacene on SiO(2). These examples point to some possible predicting factors for the occurrence of dewetting, most importantly the formation of an interface layer which differs from the bulk crystal structure.

Transition from direct to inverted charge transport Marcus regions in molecular junctions via molecular orbital gating

Science.gov (United States)

Yuan, Li; Wang, Lejia; Garrigues, Alvar R.; Jiang, Li; Annadata, Harshini Venkata; Anguera Antonana, Marta; Barco, Enrique; Nijhuis, Christian A.

2018-04-01

Solid-state molecular tunnel junctions are often assumed to operate in the Landauer regime, which describes essentially activationless coherent tunnelling processes. In solution, on the other hand, charge transfer is described by Marcus theory, which accounts for thermally activated processes. In practice, however, thermally activated transport phenomena are frequently observed also in solid-state molecular junctions but remain poorly understood. Here, we show experimentally the transition from the Marcus to the inverted Marcus region in a solid-state molecular tunnel junction by means of intra-molecular orbital gating that can be tuned via the chemical structure of the molecule and applied bias. In the inverted Marcus region, charge transport is incoherent, yet virtually independent of temperature. Our experimental results fit well to a theoretical model that combines Landauer and Marcus theories and may have implications for the interpretation of temperature-dependent charge transport measurements in molecular junctions.

Molecular semiconductors photoelectrical properties and solar cells

CERN Document Server

Rees, Ch

1985-01-01

During the past thirty years considerable efforts have been made to design the synthesis and the study of molecular semiconductors. Molecular semiconductors - and more generally molecular materials - involve interactions between individual subunits which can be separately synthesized. Organic and metallo-organic derivatives are the basis of most of the molecular materials. A survey of the literature on molecular semiconductors leaves one rather confused. It does seem to be very difficult to correlate the molecular structure of these semiconductors with their experimental electrical properties. For inorganic materials a simple definition delimits a fairly homogeneous family. If an inorganic material has a conductivity intermediate between that of an 12 1 1 3 1 1 insulator « 10- n- cm- ) and that of a metal (> 10 n- cm- ), then it is a semiconductor and will exhibit the characteristic properties of this family, such as junction formation, photoconductivity, and the photovoltaic effect. For molecular compounds,...

Bibliography of Soviet Laser Developments. Number 43, September-October 1979.

Science.gov (United States)

1980-06-01

Acta physica polonica , v. A55, no. 3, 1979, 307-318. (RZhRadiot, 10/79, lOYe3O) 237. Genin, L.G., S.M. Kuznetsov, and L.V. Sayenko (19). Study on heat...crystals by a Q-switched ruby laser. Acta Physica polonica , v. A55, no. 4, 1979, 531-543. (RZhF, 9/79, 9D1085) 572. Eichler, H.J., J. Eichler, J. Knof, and...N lasers, based on ceramic capacitors. Acta physica et 2- chemica. Szeged, no. 4, 1978, 445-449. (RZhF, 10/79, 10D1060) 2 64. Matyugin, Yu.A., and G.N

The merger of electrochemistry and molecular electronics.

Science.gov (United States)

McCreery, Richard L

2012-02-01

Molecular Electronics has the potential to greatly enhance existing silicon-based microelectronics to realize new functions, higher device density, lower power consumption, and lower cost. Although the investigation of electron transport through single molecules and molecular monolayers in "molecular junctions" is a recent development, many of the relevant concepts and phenomena are derived from electrochemistry, as practiced for the past several decades. The past 10+ years have seen an explosion of research activity directed toward how the structure of molecules affects electron transport in molecular junctions, with the ultimate objective of "rational design" of molecular components with new electronic functions, such as chemical sensing, interactions with light, and low-cost, low-power consumer electronics. In order to achieve these scientifically and commercially important objectives, the factors controlling charge transport in molecules "connected" to conducting contacts must be understood, and methods for massively parallel manufacturing of molecular circuits must be developed. This Personal Account describes the development of reproducible and robust molecular electronic devices, starting with modified electrodes used in electrochemistry and progressing to manufacturable molecular junctions. Although the field faced some early difficulties in reliability and characterization, the pieces are now in place for rapid advances in understanding charge transport at the molecular level. Inherent in the field of Molecular Electronics are many electrochemical concepts, including tunneling, redox exchange, activated electron transfer, and electron coupling between molecules and conducting contacts. Copyright © 2012 The Japan Chemical Journal Forum and Wiley Periodicals, Inc.

Dynamical processes in atomic and molecular physics

CERN Document Server

Ogurtsov, Gennadi

2012-01-01

Atomic and molecular physics underlie a basis for our knowledge of fundamental processes in nature and technology and in such applications as solid state physics, chemistry and biology. In recent years, atomic and molecular physics has undergone a revolutionary change due to great achievements in computing and experimental techniques. As a result, it has become possible to obtain information both on atomic and molecular characteristics and on dynamics of atomic and molecular processes. This e-book highlights the present state of investigations in the field of atomic and molecular physics. Rece

Fluorescence based molecular in vivo imaging

International Nuclear Information System (INIS)

Ebert, Bernd

2008-01-01

Molecular imaging represents a modern research area that allows the in vivo study of molecular biological process kinetics using appropriate probes and visualization methods. This methodology may be defined- apart from the contrast media injection - as non-abrasive. In order to reach an in vivo molecular process imaging as accurate as possible the effects of the used probes on the biological should not be too large. The contrast media as important part of the molecular imaging can significantly contribute to the understanding of molecular processes and to the development of tailored diagnostics and therapy. Since more than 15 years PTB is developing optic imaging systems that may be used for fluorescence based visualization of tissue phantoms, small animal models and the localization of tumors and their predecessors, and for the early recognition of inflammatory processes in clinical trials. Cellular changes occur during many diseases, thus the molecular imaging might be of importance for the early diagnosis of chronic inflammatory diseases. Fluorescent dyes can be used as unspecific or also as specific contrast media, which allow enhanced detection sensitivity

BOOK REVIEW: Astronomie von Olbers bis Schwarzschild. Nationale Entwicklungen und internationale Beziehungen im 19. Jahrhundert (Acta Historica Astronomiae Vol. 16)

Science.gov (United States)

Sterken, C.; Dick, W. R.; Hamel, J.

2002-12-01

The 14th volume of the Acta Historica Astronomiae is the Proceedings of a Colloquium International Relationships in Astronomy (in German) organised by the History of Astronomy Section of the Astronomische Gesellschaft held on September 18 in Lilienthal, Germany. The book contains 13 articles on astronomical topics covering the 19th and 20th centuries. The first paper is by Guenther Oestmann and deals with contemporary assessments of Johann Hieronymus Schroeter's (1745-1816) astronomical works and with later judgements of the scientific importance and significance of his observations as seen by astronomers and historians. This report is complemented by a second article on Schroeter's 25-ft reflector in Lilienthal near Bremen. To this end, author Felix Luehning has constructed a scale model of the telescope, and shows how the building of a model brings a deeper understanding of function and handling of this instrument. This brings us to a third paper on telescope building in Lilienthal: Hans-Joachim Leue describes the cooperation of Johann Hieronymus Schroeter and Johann Gottlieb Schrader in developing a white reflecting metal alloy for use as telescope mirror. The fourth article, by Klaus Schillinger, describes on the basis of archival documents the aquisition history of the Herschel telescopes, including telescope quality check, repair and building. Memorial sites referring to Wilhelm Olbers, Johann Hieronymus Schroeter, Friedrich Wilhelm Bessel and Carl Friedrich Gauss are described by Arno Langkavel in two walks outlined in the very last paper of this book. Peter Brosche, in the fifth paper, discusses the rediscovery of Ceres in December1801, a discovery that was the result of the combined efforts of a theoretician (Gauss) and an observer (Zach). Juergen Hamel's paper is based on previously unused archival sources and discusses the outstanding role played by H. C. Schumacher (1780-1850, editor of the Astronomische Nachrichten) in the communication between

Oligo(naphthylene–ethynylene) Molecular Rods

DEFF Research Database (Denmark)

Cramer, Jacob Roland; Ning, Yanxiao; Shen, Cai

2013-01-01

of palladium-catalyzed Sonogashira reactions between naphthyl halides and acetylenes. The triazene functionality was used as a protected iodine precursor to allow linear extension of the molecular rods during the synthe-ses. The carboxylic acid groups in the target molecules were protected as esters during......Molecular rods designed for surface chirality studies have been synthesized in high yields. The molecules are composed of oligo(naphthylene–ethynylene) skeletons and functionalized at their two termini with carboxylic acids and hydrophobic groups. The molecular skeletons were constructed by means...

Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

Science.gov (United States)

Ibrahim, Mahmoud A A

2011-10-24

The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

Molecular Electronic Shift Registers

Science.gov (United States)

Beratan, David N.; Onuchic, Jose N.

1990-01-01

Molecular-scale shift registers eventually constructed as parts of high-density integrated memory circuits. In principle, variety of organic molecules makes possible large number of different configurations and modes of operation for such shift-register devices. Several classes of devices and implementations in some specific types of molecules proposed. All based on transfer of electrons or holes along chains of repeating molecular units.

Molecular subgroups of medulloblastoma

OpenAIRE

Northcott, Paul A; Dubuc, Adrian M; Pfister, Stefan; Taylor, Michael D

2012-01-01

Recent efforts at stratifying medulloblastomas based on their molecular features have revolutionized our understanding of this morbidity. Collective efforts by multiple independent groups have subdivided medulloblastoma from a single disease into four distinct molecular subgroups characterized by disparate transcriptional signatures, mutational spectra, copy number profiles and, most importantly, clinical features. We present a summary of recent studies that have contributed to our understand...

Molecular cardiovascular imaging

International Nuclear Information System (INIS)

Schaefers, M.

2007-01-01

Although huge and long-lasting research efforts have been spent on the development of new diagnostic techniques investigating cardiovascular diseases, still fundamental challenges exist; the main challenge being the diagnosis of a suspected or known coronary artery disease or its consequences (myocardial infarction, heart failure etc.). Beside morphological techniques, functional imaging modalities are available in clinical diagnostic algorithms, whereas molecular cardiovascular imaging techniques are still under development. This review summarizes clinical-diagnostical challenges of modern cardiovascular medicine as well as the potential of new molecular imaging techniques to face these. (orig.)

Molecular and crystal structure of gossypol tetramethyl ether with an unknown solvate

Directory of Open Access Journals (Sweden)

Muhabbat Honkeldieva

2015-02-01

Full Text Available The title compound, C34H38O8 (systematic name: 5,5′-diisopropyl-2,2′,3,3′-tetramethoxy-7,7′-dimethyl-2H,2′H-8,8′-bi[naphtho[1,8-bc]furan]-4,4′-diol, has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The molecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-molecule. In the molecule, the hydroxy groups are involved in intramolecular O—H...O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8 (1°. In the crystal, weak C—H...O and C—H...π interactions consolidate the packing, which exhibits channels with an approximate diameter of 6 Å extending along the c-axis direction. These channels are filled with highly disordered solvent molecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015. Acta Cryst. C71, 9–18].

Observations of far-infrared molecular emission lines from the Orion molecular cloud

International Nuclear Information System (INIS)

Viscuso, P.J.

1986-01-01

The Orion Nebula has been the subject of intensive study for over one hundred years. Far-infrared (FIR) molecular line observations of CO in the shock region surrounding the infrared source IRc2 have suggested that the molecular hydrogen density in the shocked and post-shock gas is roughly 3 x 10 6 cm -3 . The temperature of this gas is on the order of 750-2000K. IRc2, like other nearby infrared sources within the Nebula, is thought to be a site of recent star formation. This object is apparently at the center of a massive bipolar molecular outflow of gas, which is producing a shock front where it meets the ambient molecular cloud surrounding IRc2. Study of such regions is important for the understanding of the chemical and physical processes that are involved in the formation of stars from molecular clouds. Recently, several far-infrared transitions among the low-lying levels of OH have been observed toward IRc2. OH is thought to be abundant, and it plays an important role in the chemical evolution of the shock and post-shock regions. The OH emission serves as a sensitive probe of the temperature and density for the shock-processed gas. A rigorous treatment of the radiative transfer of these measured transitions is performed using the escape probability formalism. From this analysis, the author determines the temperature of the OH-emitting region to be on the order of 40K. This suggests that the gas is part of the post-shock gas that has cooled sufficiently, most likely by way of radiative cooling by CO

Understanding charge transport in molecular electronics.

Science.gov (United States)

Kushmerick, J J; Pollack, S K; Yang, J C; Naciri, J; Holt, D B; Ratner, M A; Shashidhar, R

2003-12-01

For molecular electronics to become a viable technology the factors that control charge transport across a metal-molecule-metal junction need to be elucidated. We use an experimentally simple crossed-wire tunnel junction to interrogate how factors such as metal-molecule coupling, molecular structure, and the choice of metal electrode influence the current-voltage characteristics of a molecular junction.

PET-based molecular imaging in neuroscience

International Nuclear Information System (INIS)

Jacobs, A.H.; Heiss, W.D.; Li, H.; Knoess, C.; Schaller, B.; Kracht, L.; Monfared, P.; Vollmar, S.; Bauer, B.; Wagner, R.; Graf, R.; Wienhard, K.; Winkeler, A.; Rueger, A.; Klein, M.; Hilker, R.; Galldiks, N.; Herholz, K.; Sobesky, J.

2003-01-01

Positron emission tomography (PET) allows non-invasive assessment of physiological, metabolic and molecular processes in humans and animals in vivo. Advances in detector technology have led to a considerable improvement in the spatial resolution of PET (1-2 mm), enabling for the first time investigations in small experimental animals such as mice. With the developments in radiochemistry and tracer technology, a variety of endogenously expressed and exogenously introduced genes can be analysed by PET. This opens up the exciting and rapidly evolving field of molecular imaging, aiming at the non-invasive localisation of a biological process of interest in normal and diseased cells in animal models and humans in vivo. The main and most intriguing advantage of molecular imaging is the kinetic analysis of a given molecular event in the same experimental subject over time. This will allow non-invasive characterisation and ''phenotyping'' of animal models of human disease at various disease stages, under certain pathophysiological stimuli and after therapeutic intervention. The potential broad applications of imaging molecular events in vivo lie in the study of cell biology, biochemistry, gene/protein function and regulation, signal transduction, transcriptional regulation and characterisation of transgenic animals. Most importantly, molecular imaging will have great implications for the identification of potential molecular therapeutic targets, in the development of new treatment strategies, and in their successful implementation into clinical application. Here, the potential impact of molecular imaging by PET in applications in neuroscience research with a special focus on neurodegeneration and neuro-oncology is reviewed. (orig.)

The Molecular Biology Capstone Assessment: A Concept Assessment for Upper-Division Molecular Biology Students

Science.gov (United States)

Couch, Brian A.; Wood, William B.; Knight, Jennifer K.

2015-01-01

Measuring students' conceptual understandings has become increasingly important to biology faculty members involved in evaluating and improving departmental programs. We developed the Molecular Biology Capstone Assessment (MBCA) to gauge comprehension of fundamental concepts in molecular and cell biology and the ability to apply these concepts in…

Molecular medicine: a path towards a personalized medicine.

Science.gov (United States)

Miranda, Debora Marques de; Mamede, Marcelo; Souza, Bruno Rezende de; Almeida Barros, Alexandre Guimarães de; Magno, Luiz Alexandre; Alvim-Soares, Antônio; Rosa, Daniela Valadão; Castro, Célio José de; Malloy-Diniz, Leandro; Gomez, Marcus Vinícius; Marco, Luiz Armando De; Correa, Humberto; Romano-Silva, Marco Aurélio

2012-03-01

Psychiatric disorders are among the most common human illnesses; still, the molecular and cellular mechanisms underlying their complex pathophysiology remain to be fully elucidated. Over the past 10 years, our group has been investigating the molecular abnormalities in major signaling pathways involved in psychiatric disorders. Recent evidences obtained by the Instituto Nacional de Ciência e Tecnologia de Medicina Molecular (National Institute of Science and Technology - Molecular Medicine, INCT-MM) and others using behavioral analysis of animal models provided valuable insights into the underlying molecular alterations responsible for many complex neuropsychiatric disorders, suggesting that "defects" in critical intracellular signaling pathways have an important role in regulating neurodevelopment, as well as in pathophysiology and treatment efficacy. Resources from the INCT have allowed us to start doing research in the field of molecular imaging. Molecular imaging is a research discipline that visualizes, characterizes, and quantifies the biologic processes taking place at cellular and molecular levels in humans and other living systems through the results of image within the reality of the physiological environment. In order to recognize targets, molecular imaging applies specific instruments (e.g., PET) that enable visualization and quantification in space and in real-time of signals from molecular imaging agents. The objective of molecular medicine is to individualize treatment and improve patient care. Thus, molecular imaging is an additional tool to achieve our ultimate goal.

Electron-impact excitation of molecular ions

International Nuclear Information System (INIS)

Neufeld, D.A.; Dalgarno, A.

1989-01-01

A simple expression is derived that relates the rate coefficient for dipole-allowed electron-impact excitation of a molecular ion in the Coulomb-Born approximation to the Einstein A coefficient for the corresponding radiative decay. Results are given for several molecular ions of astrophysical interest. A general analytic expression is obtained for the equilibrium rotational level populations in the ground vibrational state of any molecular ion excited by collisions with electrons. The expression depends only upon the electron temperature, the electron density, and the rotational constant of the molecular ion. A similar expression is obtained for neutral polar molecules

Two dimensional molecular electronics spectroscopy for molecular fingerprinting, DNA sequencing, and cancerous DNA recognition.

Science.gov (United States)

Rajan, Arunkumar Chitteth; Rezapour, Mohammad Reza; Yun, Jeonghun; Cho, Yeonchoo; Cho, Woo Jong; Min, Seung Kyu; Lee, Geunsik; Kim, Kwang S

2014-02-25

Laser-driven molecular spectroscopy of low spatial resolution is widely used, while electronic current-driven molecular spectroscopy of atomic scale resolution has been limited because currents provide only minimal information. However, electron transmission of a graphene nanoribbon on which a molecule is adsorbed shows molecular fingerprints of Fano resonances, i.e., characteristic features of frontier orbitals and conformations of physisorbed molecules. Utilizing these resonance profiles, here we demonstrate two-dimensional molecular electronics spectroscopy (2D MES). The differential conductance with respect to bias and gate voltages not only distinguishes different types of nucleobases for DNA sequencing but also recognizes methylated nucleobases which could be related to cancerous cell growth. This 2D MES could open an exciting field to recognize single molecule signatures at atomic resolution. The advantages of the 2D MES over the one-dimensional (1D) current analysis can be comparable to those of 2D NMR over 1D NMR analysis.

Transport properties of molecular junctions

CERN Document Server

Zimbovskaya, Natalya A

2013-01-01

A comprehensive overview of the physical mechanisms that control electron transport and the characteristics of metal-molecule-metal (MMM) junctions is presented. As far as possible, methods and formalisms presented elsewhere to analyze electron transport through molecules are avoided. This title introduces basic concepts—a description of the electron transport through molecular junctions—and briefly describes relevant experimental methods. Theoretical methods commonly used to analyze the electron transport through molecules are presented. Various effects that manifest in the electron transport through MMMs, as well as the basics of density-functional theory and its applications to electronic structure calculations in molecules are presented. Nanoelectronic applications of molecular junctions and similar systems are discussed as well. Molecular electronics is a diverse and rapidly growing field. Transport Properties of Molecular Junctions presents an up-to-date survey of the field suitable for researchers ...

Molecular biology: Self-sustaining chemistry

Directory of Open Access Journals (Sweden)

Wrede Paul

2007-10-01

Full Text Available Abstract Molecular biology is an established interdisciplinary field within biology that deals fundamentally with the function of any nucleic acid in the cellular context. The molecular biology section in Chemistry Central Journal focusses on the genetically determined chemistry and biochemistry occuring in the cell. How can thousands of chemical reactions interact smoothly to maintain the life of cells, even in a variable environment? How is this self-sustaining system achieved? These are questions that should be answered in the light of molecular biology and evolution, but with the application of biophysical, physico-chemical, analytical and preparative technologies. As the Section Editor for the molecular biology section in Chemistry Central Journal, I hope to receive manuscripts that present new approaches aimed at better answering and shedding light upon these fascinating questions related to the chemistry of livings cells.

Applications of the Preclinical Molecular Image in Biomedicine; Aplicaciones de la imagen Molecular Preclínica en Biomedicina

Energy Technology Data Exchange (ETDEWEB)

Delgado, M.; Bascuñana, P.; Fernández de la Rosa, R.; De Cristobal, J.; García-García, L.; Pozo, M. A.

2014-07-01

Molecular imaging is a broad platform, which provides valuable information about physiological and pathophysiological changes in living organisms by non-invasive methods. Depending on the used technique: anatomical, functional metabolic or molecular data could be assessed. Positron Emission Tomography (PET) provides with functional and molecular data, and combined with Computerized Tomography (CT) and Magnetic Resonance (MRI) with the multimodality equipment, it can be exponentially improved. Metabolic pathways and changes on the molecular and cellular level are target in molecular imaging cancer research. Tumour microenvironment, stroma and new vessels can be assessed by PET imaging. Additionally the visualization of functions and monitoring data of provided therapies could be obtained. The aim of the current review is to summarize principles and novel findings in molecular imaging specifically in PET and its application in preclinical cancer research. The theoretical background of techniques and main applications will be highlighted [Spanish] La imagen molecular aporta información muy valiosa, mediante métodos no invasivos, acerca de la fisiología de organismos vivos y sus cambios debidos a patologías. Dependiendo de la técnica utilizada se pueden obtener datos anatómicos, funcionales, metabólicos o moleculares. La Tomografía por Emisión de Positrones (PET) aporta datos metabólicos y moleculares con una alta sensibilidad, y en asociación con la Tomografía Computarizada (TC) o con Resonancia Magnética (RM), con la aparición de los nuevos equipos multimodalidad, las posibilidades de diagnóstico se incrementan exponencialmente. La imagen molecular en investigación oncológica presenta como objetivos principales identificar las diferentes vías metabólicas tumorales y sus cambios a nivel molecular y celular, el comportamiento del microentorno tumoral, aparición de nuevos vasos, estroma, etc. Además, es posible el análisis y cuantificación del

High - velocity water jet impact on concrete samples

Czech Academy of Sciences Publication Activity Database

Mádr, V.; Uhlář, R.; Hlaváč, L. M.; Sitek, Libor; Foldyna, Josef; Hela, R.; Bodnárová, L.; Kaličinský, J.

2009-01-01

Roč. 2, č. 4 (2009), s. 43-48 ISSN 2067-3809 Institutional research plan: CEZ:AV0Z30860518 Keywords : water jet * concrete * depth of penetration * disintegration volume Subject RIV: JM - Building Engineering http://acta.fih.upt.ro/pdf/2009-4/ACTA-2009-4-08.pdf

Bibliography of Soviet Laser Developments

Science.gov (United States)

1975-09-22

Radiofiz IV. SOURCE ABBREVIATIONS Acta physica polonica Bulletin de l’Academie Polonaise des Sciences. Serie des Sciences Techniques...properties of dyes in polarized solutions. Acta phys. et ehem. Szeged, v. 20, no. 1-2, 197f J5-45. (RZhKh, 19AB, 2/75

Molecular testing practices and perceptions among dermatopathologists.

Science.gov (United States)

Torre, Kristin; Jhorar, Preeti; Wu, Rong; Pfeifer, John; Elaba, Zendee; Murphy, Michael

2018-02-13

We evaluated how dermatopathologists are employing molecular testing in the setting of neoplastic skin diseases, and assessed their opinions of the broader role and utility of molecular technologies in clinical practice. A 15-question online survey was sent to Fellows of the American Society of Dermatopathology in April 2017. One hundred and thirty-six dermatopathologists completed the survey (response rate = 16%). A majority (94%) of respondents reported experience with one or more molecular testing strategies. Sixty-two percent of dermatopathologists order 12 or more molecular tests per year, while 5% of respondents order 2 or fewer assays per year. More frequent utilization of molecular testing is associated with relevant instruction during residency training (P = .009), primary board certification in pathology (P = .008), academic medical center affiliation (P = molecular pathology/cytogenetics laboratory (P = .007), and greater physician confidence incorporating test results into histopathological assessments (P = molecular testing in dermatopathology may be limited by factors such as physician training, test costs/insurance coverage, logistical issues and lack of evidence-based clinical practice guidelines. Dermatopathologists have concerns regarding clinical validity/utility and inappropriate/overuse of some molecular tests. The importance of longitudinal education in molecular technologies and their applications for trainee and practicing physicians is highlighted. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Molecular thermodynamics of nonideal fluids

CERN Document Server

Lee, Lloyd L

2013-01-01

Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids. The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics. The text is recommended for engineers who would like to be familiarized with the concept

Quantifying and Visualizing Uncertainties in Molecular Models

OpenAIRE

Rasheed, Muhibur; Clement, Nathan; Bhowmick, Abhishek; Bajaj, Chandrajit

2015-01-01

Computational molecular modeling and visualization has seen significant progress in recent years with sev- eral molecular modeling and visualization software systems in use today. Nevertheless the molecular biology community lacks techniques and tools for the rigorous analysis, quantification and visualization of the associated errors in molecular structure and its associated properties. This paper attempts at filling this vacuum with the introduction of a systematic statistical framework whe...

Molecular basis of proton uptake in single and double mutants of cytochrome c oxidase

Energy Technology Data Exchange (ETDEWEB)

Henry, Rowan M; Caplan, David; Pomes, Regis [Molecular Structure and Function, Hospital for Sick Children, Toronto, ON, M5G 1X8 (Canada); Fadda, Elisa, E-mail: pomes@sickkids.ca [Department of Chemistry, University of Galway (Ireland)

2011-06-15

Cytochrome c oxidase, the terminal enzyme of the respiratory chain, utilizes the reduction of dioxygen into water to pump protons across the mitochondrial inner membrane. The principal pathway of proton uptake into the enzyme, the D channel, is a 2.5 nm long channel-like cavity named after a conserved, negatively charged aspartic acid (D) residue thought to help recruiting protons to its entrance (D132 in the first subunit of the S. sphaeroides enzyme). The single-point mutation of D132 to asparagine (N), a neutral residue, abolishes enzyme activity. Conversely, replacing conserved N139, one-third into the D channel, by D, induces a decoupled phenotype, whereby oxygen reduction proceeds but not proton pumping. Intriguingly, the double mutant D132N/N139D, which conserves the charge of the D channel, restores the wild-type phenotype. We use molecular dynamics simulations and electrostatic calculations to examine the structural and physical basis for the coupling of proton pumping and oxygen chemistry in single and double N139D mutants. The potential of mean force for the conformational isomerization of N139 and N139D side chains reveals the presence of three rotamers, one of which faces the channel entrance. This out-facing conformer is metastable in the wild-type and in the N139D single mutant, but predominant in the double mutant thanks to the loss of electrostatic repulsion with the carboxylate group of D132. The effects of mutations and conformational isomerization on the pKa of E286, an essential proton-shuttling residue located at the top of the D channel, are shown to be consistent with the electrostatic control of proton pumping proposed recently (Fadda et al 2008 Biochim. Biophys. Acta 1777 277-84). Taken together, these results suggest that preserving the spatial distribution of charges at the entrance of the D channel is necessary to guarantee both the uptake and the relay of protons to the active site of the enzyme. These findings highlight the interplay

Molecular basis of proton uptake in single and double mutants of cytochrome c oxidase

International Nuclear Information System (INIS)

Henry, Rowan M; Caplan, David; Pomes, Regis; Fadda, Elisa

2011-01-01

Cytochrome c oxidase, the terminal enzyme of the respiratory chain, utilizes the reduction of dioxygen into water to pump protons across the mitochondrial inner membrane. The principal pathway of proton uptake into the enzyme, the D channel, is a 2.5 nm long channel-like cavity named after a conserved, negatively charged aspartic acid (D) residue thought to help recruiting protons to its entrance (D132 in the first subunit of the S. sphaeroides enzyme). The single-point mutation of D132 to asparagine (N), a neutral residue, abolishes enzyme activity. Conversely, replacing conserved N139, one-third into the D channel, by D, induces a decoupled phenotype, whereby oxygen reduction proceeds but not proton pumping. Intriguingly, the double mutant D132N/N139D, which conserves the charge of the D channel, restores the wild-type phenotype. We use molecular dynamics simulations and electrostatic calculations to examine the structural and physical basis for the coupling of proton pumping and oxygen chemistry in single and double N139D mutants. The potential of mean force for the conformational isomerization of N139 and N139D side chains reveals the presence of three rotamers, one of which faces the channel entrance. This out-facing conformer is metastable in the wild-type and in the N139D single mutant, but predominant in the double mutant thanks to the loss of electrostatic repulsion with the carboxylate group of D132. The effects of mutations and conformational isomerization on the pKa of E286, an essential proton-shuttling residue located at the top of the D channel, are shown to be consistent with the electrostatic control of proton pumping proposed recently (Fadda et al 2008 Biochim. Biophys. Acta 1777 277-84). Taken together, these results suggest that preserving the spatial distribution of charges at the entrance of the D channel is necessary to guarantee both the uptake and the relay of protons to the active site of the enzyme. These findings highlight the interplay

Molecular basis of proton uptake in single and double mutants of cytochrome c oxidase

Science.gov (United States)

Henry, Rowan M.; Caplan, David; Fadda, Elisa; Pomès, Régis

2011-06-01

Cytochrome c oxidase, the terminal enzyme of the respiratory chain, utilizes the reduction of dioxygen into water to pump protons across the mitochondrial inner membrane. The principal pathway of proton uptake into the enzyme, the D channel, is a 2.5 nm long channel-like cavity named after a conserved, negatively charged aspartic acid (D) residue thought to help recruiting protons to its entrance (D132 in the first subunit of the S. sphaeroides enzyme). The single-point mutation of D132 to asparagine (N), a neutral residue, abolishes enzyme activity. Conversely, replacing conserved N139, one-third into the D channel, by D, induces a decoupled phenotype, whereby oxygen reduction proceeds but not proton pumping. Intriguingly, the double mutant D132N/N139D, which conserves the charge of the D channel, restores the wild-type phenotype. We use molecular dynamics simulations and electrostatic calculations to examine the structural and physical basis for the coupling of proton pumping and oxygen chemistry in single and double N139D mutants. The potential of mean force for the conformational isomerization of N139 and N139D side chains reveals the presence of three rotamers, one of which faces the channel entrance. This out-facing conformer is metastable in the wild-type and in the N139D single mutant, but predominant in the double mutant thanks to the loss of electrostatic repulsion with the carboxylate group of D132. The effects of mutations and conformational isomerization on the pKa of E286, an essential proton-shuttling residue located at the top of the D channel, are shown to be consistent with the electrostatic control of proton pumping proposed recently (Fadda et al 2008 Biochim. Biophys. Acta 1777 277-84). Taken together, these results suggest that preserving the spatial distribution of charges at the entrance of the D channel is necessary to guarantee both the uptake and the relay of protons to the active site of the enzyme. These findings highlight the interplay

How Secondary and Tertiary Amide Moieties are Molecular Stations for Dibenzo-24-crown-8 in [2]Rotaxane Molecular Shuttles?

Science.gov (United States)

Riss-Yaw, Benjamin; Morin, Justine; Clavel, Caroline; Coutrot, Frédéric

2017-11-21

Interlocked molecular machines like [2]rotaxanes are intriguing aesthetic molecules. The control of the localization of the macrocycle, which surrounds a molecular axle, along the thread leads to translational isomers of very different properties. Although many moieties have been used as sites of interactions for crown ethers, the very straightforwardly obtained amide motif has more rarely been envisaged as molecular station. In this article, we report the use of secondary and tertiary amide moieties as efficient secondary molecular station in pH-sensitive molecular shuttles. Depending on the N -substitution of the amide station, and on deprotonation or deprotonation-carbamoylation, the actuation of the molecular machinery differs accordingly to very distinct interactions between the axle and the DB24C8.

Molecular imaging in oncology

International Nuclear Information System (INIS)

Weber, W.A.

2007-01-01

Molecular imaging is generally defined as noninvasive and quantitative imaging of targeted macromolecules and biological processes in living organisms. A characteristic of molecular imaging is the ability to perform repeated studies and assess changes in biological processes over time. Thus molecular imaging lends itself well for monitoring the effectiveness of tumor therapy. In animal models a variety of techniques can be used for molecular imaging. These include optical imaging (bioluminescence and fluorescence imaging), magnetic resonance imaging (MRI) and nuclear medicine techniques. In the clinical setting, however, nuclear medicine techniques predominate, because so far only radioactive tracers provide the necessary sensitivity to study expression and function of macromolecules non-invasively in patients. Nuclear medicine techniques allows to study a variety of biological processes in patients. These include the expression of various receptors (estrogen, androgen, somatostatin receptors and integrins). In addition, tracers are available to study tumor cell proliferation and hypoxia. The by far most commonly used molecular imaging technique in oncology is, however, positron emission tomography (PET) with the glucose analog [ 18 F]fluorodeoxyglucose (FDG-PET). FDG-PET permits non-invasive quantitative assessment of the accelerated exogenous glucose use of malignant tumors. Numerous studies have now shown that reduction of tumor FDG-uptake during therapy allows early prediction of tumor response and patient survival. Clinical studies are currently underway to determine whether FDG-PET can be used to individualize tumor therapy by signaling early in the course of therapy the need for therapeutic adjustments in patients with likely non-responding tumors. (orig.)

Heat-induced changes to lipid molecular structure in Vimy flaxseed: Spectral intensity and molecular clustering

Science.gov (United States)

Yu, Peiqiang; Damiran, Daalkhaijav

2011-06-01

Autoclaving was used to manipulate nutrient utilization and availability. The objectives of this study were to characterize any changes of the functional groups mainly associated with lipid structure in flaxseed ( Linum usitatissimum, cv. Vimy), that occurred on a molecular level during the treatment process using infrared Fourier transform molecular spectroscopy. The parameters included lipid CH 3 asymmetric (ca. 2959 cm -1), CH 2 asymmetric (ca. 2928 cm -1), CH 3 symmetric (ca. 2871 cm -1) and CH 2 symmetric (ca. 2954 cm -1) functional groups, lipid carbonyl C dbnd O ester group (ca. 1745 cm -1), lipid unsaturation group (CH attached to C dbnd C) (ca. 3010 cm -1) as well as their ratios. Hierarchical cluster analysis (CLA) and principal components analysis (PCA) were conducted to identify molecular spectral differences. Flaxseed samples were kept raw for the control or autoclaved in batches at 120 °C for 20, 40 or 60 min for treatments 1, 2 and 3, respectively. Molecular spectral analysis of lipid functional group ratios showed a significant decrease ( P 0.05) on lipid carbonyl C dbnd O ester group and lipid unsaturation group (CH attached to C dbnd C) (with average spectral peak area intensities of 138.3 and 68.8 IR intensity units, respectively). Multivariate molecular spectral analyses, CLA and PCA, were unable to make distinctions between the different treatment original spectra at the CH 3 and CH 2 asymmetric and symmetric region (ca. 2988-2790 cm -1). The results indicated that autoclaving had an impact to the mid-infrared molecular spectrum of flaxseed to identify heat-induced changes in lipid conformation. A future study is needed to quantify the relationship between lipid molecular structure changes and functionality/availability.

Synthesis of one-dimensional metal-containing insulated molecular wire with versatile properties directed toward molecular electronics materials.

Science.gov (United States)

Masai, Hiroshi; Terao, Jun; Seki, Shu; Nakashima, Shigeto; Kiguchi, Manabu; Okoshi, Kento; Fujihara, Tetsuaki; Tsuji, Yasushi

2014-02-05

We report, herein, the design, synthesis, and properties of new materials directed toward molecular electronics. A transition metal-containing insulated molecular wire was synthesized through the coordination polymerization of a Ru(II) porphyrin with an insulated bridging ligand of well-defined structure. The wire displayed not only high linearity and rigidity, but also high intramolecular charge mobility. Owing to the unique properties of the coordination bond, the interconversion between the monomer and polymer states was realized under a carbon monoxide atmosphere or UV irradiation. The results demonstrated a high potential of the metal-containing insulated molecular wire for applications in molecular electronics.

Interpreting closed-loop learning control of molecular fragmentation in terms of wave-packet dynamics and enhanced molecular ionization

International Nuclear Information System (INIS)

Cardoza, David; Baertschy, Mark; Weinacht, Thomas

2005-01-01

We interpret a molecular fragmentation experiment using shaped, ultrafast laser pulses in terms of enhanced molecular ionization during dissociation. A closed-loop learning control experiment was performed to maximize the CF 3 + /CH 3 + production ratio in the dissociative ionization of CH 3 COCF 3 . Using ab inito molecular structure calculations and quasistatic molecular ionization calculations along with data from pump-probe experiments, we identify the primary control mechanism which is quite general and should be applicable to a broad class of molecules

[Molecular heterogeneity of malignant pleural mesotheliomas].

Science.gov (United States)

Tranchant, Robin; Montagne, François; Jaurand, Marie-Claude; Jean, Didier

2018-01-01

Malignant pleural mesothelioma (MPM) is predominantly an occupational cancer, most often linked to asbestos exposure. Malignant pleural mesothelioma prognosis is poor with a short survival median, due to the aggressiveness of tumor cells and the weak efficiency of conventional anti-cancer therapies. Clinical, histological, and molecular data suggest tumor heterogeneity between patients as it was also shown for other cancer types. Consequently, there is an urgent need to develop new therapies that take into account this heterogeneity and the molecular characteristics of malignant pleural mesothelioma, in particular by identifying new anti-cancer drugs targeting the molecular specificities of each malignant pleural mesothelioma. Malignant pleural mesothelioma is characterized by numerous molecular alterations at the chromosomal, genetic and epigenetic levels. Molecular classification based on gene expression profile has firstly defined two tumor groups, C1 and C2, and more recently, four groups. By integrating genetic and transcriptomic analysis, a C2 LN tumor subgroup of the C2 group has been identified and characterized. In addition to tumor heterogeneity between patients, intra-tumor heterogeneity is supported by several evidences. Most therapeutic strategies that take into account the tumor molecular characteristics have focused on targeted therapies based on mutated genes. A more appropriate strategy would be to consider better-defined tumor groups on the basis of several molecular alterations types as it has been proposed for the C2 LN subgroup. A robust definition of homogeneous tumor groups sharing common molecular characteristics is necessary for the development of effective precision medicine for malignant pleural mesothelioma. Copyright © 2017 Société Française du Cancer. Published by Elsevier Masson SAS. All rights reserved.

Bounding the HL-index of a graph: a majorization approach.

Science.gov (United States)

Clemente, Gian Paolo; Cornaro, Alessandra

2016-01-01

In mathematical chemistry, the median eigenvalues of the adjacency matrix of a molecular graph are strictly related to orbital energies and molecular orbitals. In this regard, the difference between the occupied orbital of highest energy (HOMO) and the unoccupied orbital of lowest energy (LUMO) has been investigated (see Fowler and Pisansky in Acta Chim. Slov. 57:513-517, 2010). Motivated by the HOMO-LUMO separation problem, Jaklič et al. in (Ars Math. Contemp. 5:99-115, 2012) proposed the notion of HL -index that measures how large in absolute value are the median eigenvalues of the adjacency matrix. Several bounds for this index have been provided in the literature. The aim of the paper is to derive alternative inequalities to bound the HL -index. By applying majorization techniques and making use of some known relations, we derive new and sharper upper bounds for this index. Analytical and numerical results show the performance of these bounds on different classes of graphs.

Molecular outflows in the L1641 region of Orion

International Nuclear Information System (INIS)

Morgan, J.A.

1990-01-01

Little is known about the interaction between molecular outflows associated with young stellar objects and the parent molecular cloud that produced them. This is because molecular outflows are a recently discovered phenomenon and, so, have not had their global properties studied in great detail and molecular clouds were not mapped to sufficiently high spatial resolution to resolve the interaction. The interaction between molecular outflows and the L1641 molecular cloud is addressed by both identifying and mapping all the molecular outflows as well as the detailed structure of the cloud. Candidate molecular outflows were found from single point 12-CO observations of young stellar objects identified from the IRAS survey data. The candidate sources were then mapped to confirm their molecular outflow nature. From these maps, molecular outflow characteristics such as their morphology, orientation, and energetics were determined. In addition, the Orion molecular cloud was mapped to compare directly with the molecular outflows. The molecular outflows identified were found to have rising infrared spectra, radio continuum emission that suggests a stellar wind or optically thick H II region, and molecular line strengths that indicate that they are embedded within a very dense environment. The lack of an optical counterpart for many molecular outflows suggests that they occur at the earliest stages of stellar evolution. The lack of an optical counterpart for many molecular outflows suggest that they occur at the earliest stages of stellar evolution. The orientations of the molecular outflows appear to lie in no preferred direction and they have shapes that indicate that the molecular cloud is responsible for determining their direction and collimation

Molecular biodiversity of Red Sea demosponges

International Nuclear Information System (INIS)

Erpenbeck, Dirk; Voigt, Oliver; Al-Aidaroos, Ali M.; Berumen, Michael L.; Büttner, Gabriele; Catania, Daniela; Guirguis, Adel Naguib; Paulay, Gustav; Schätzle, Simone

2016-01-01

Sponges are important constituents of coral reef ecosystems, including those around the Arabian Peninsula. Despite their importance, our knowledge on demosponge diversity in this area is insufficient to recognize, for example, faunal changes caused by anthropogenic disturbances. We here report the first assessment of demosponge molecular biodiversity from Arabia, with focus on the Saudi Arabian Red Sea, based on mitochondrial and nuclear ribosomal molecular markers gathered in the framework of the Sponge Barcoding Project. We use a rapid molecular screening approach on Arabian demosponge collections and analyze results in comparison against published material in terms of biodiversity. We use a variable region of 28S rDNA, applied for the first time in the assessment of demosponge molecular diversity. Our data constitutes a solid foundation for a future more comprehensive understanding of sponge biodiversity of the Red Sea and adjacent waters. - Highlights: •First assessment of demosponge molecular biodiversity from Arabia •Rapid molecular screening approach on Arabian demosponge collections •Assessment of 28S 'C-Region' for demosponge barcoding •Data for a future comprehensive understanding of sponge biodiversity of the Red Sea

Modeling Complex Workflow in Molecular Diagnostics

Science.gov (United States)

Gomah, Mohamed E.; Turley, James P.; Lu, Huimin; Jones, Dan

2010-01-01

One of the hurdles to achieving personalized medicine has been implementing the laboratory processes for performing and reporting complex molecular tests. The rapidly changing test rosters and complex analysis platforms in molecular diagnostics have meant that many clinical laboratories still use labor-intensive manual processing and testing without the level of automation seen in high-volume chemistry and hematology testing. We provide here a discussion of design requirements and the results of implementation of a suite of lab management tools that incorporate the many elements required for use of molecular diagnostics in personalized medicine, particularly in cancer. These applications provide the functionality required for sample accessioning and tracking, material generation, and testing that are particular to the evolving needs of individualized molecular diagnostics. On implementation, the applications described here resulted in improvements in the turn-around time for reporting of more complex molecular test sets, and significant changes in the workflow. Therefore, careful mapping of workflow can permit design of software applications that simplify even the complex demands of specialized molecular testing. By incorporating design features for order review, software tools can permit a more personalized approach to sample handling and test selection without compromising efficiency. PMID:20007844

Structural Molecular Biology 2017 | SSRL

Science.gov (United States)

Highlights Training Workshops & Summer Schools Summer Students Structural Molecular Biology Illuminating experimental driver for structural biology research, serving the needs of a large number of academic and — Our Mission The SSRL Structural Molecular Biology program operates as an integrated resource and has

Molecular motion in restricted geometries

Indian Academy of Sciences (India)

Molecular dynamics in restricted geometries is known to exhibit anomalous behaviour. Diffusion, translational or rotational, of molecules is altered significantly on confinement in restricted geometries. Quasielastic neutron scattering (QENS) offers a unique possibility of studying molecular motion in such systems. Both time ...

Molecular-beam scattering

International Nuclear Information System (INIS)

Vernon, M.F.

1983-07-01

The molecular-beam technique has been used in three different experimental arrangements to study a wide range of inter-atomic and molecular forces. Chapter 1 reports results of a low-energy (0.2 kcal/mole) elastic-scattering study of the He-Ar pair potential. The purpose of the study was to accurately characterize the shape of the potential in the well region, by scattering slow He atoms produced by expanding a mixture of He in N 2 from a cooled nozzle. Chapter 2 contains measurements of the vibrational predissociation spectra and product translational energy for clusters of water, benzene, and ammonia. The experiments show that most of the product energy remains in the internal molecular motions. Chapter 3 presents measurements of the reaction Na + HCl → NaCl + H at collision energies of 5.38 and 19.4 kcal/mole. This is the first study to resolve both scattering angle and velocity for the reaction of a short lived (16 nsec) electronic excited state. Descriptions are given of computer programs written to analyze molecular-beam expansions to extract information characterizing their velocity distributions, and to calculate accurate laboratory elastic-scattering differential cross sections accounting for the finite apparatus resolution. Experimental results which attempted to determine the efficiency of optically pumping the Li(2 2 P/sub 3/2/) and Na(3 2 P/sub 3/2/) excited states are given. A simple three-level model for predicting the steady-state fraction of atoms in the excited state is included

Molecular ferroelectrics: where electronics meet biology.

Science.gov (United States)

Li, Jiangyu; Liu, Yuanming; Zhang, Yanhang; Cai, Hong-Ling; Xiong, Ren-Gen

2013-12-28

In the last several years, we have witnessed significant advances in molecular ferroelectrics, with the ferroelectric properties of molecular crystals approaching those of barium titanate. In addition, ferroelectricity has been observed in biological systems, filling an important missing link in bioelectric phenomena. In this perspective, we will present short historical notes on ferroelectrics, followed by an overview of the fundamentals of ferroelectricity. The latest developments in molecular ferroelectrics and biological ferroelectricity will then be highlighted, and their implications and potential applications will be discussed. We close by noting molecular ferroelectric as an exciting frontier between electronics and biology, and a number of challenges ahead are also described.

Molecular dynamics using quasielastic neutron scattering

CERN Document Server

Mitra, S

2003-01-01

Quasielastic neutron scattering (QENS) technique is well suited to study the molecular motions (rotations and translations) in solids or liquids. It offers a unique possibility of analysing spatial dimensions of atomic or molecular processes in their development over time. We describe here some of the systems studied using the QENS spectrometer, designed, developed and commissioned at Dhruva reactor in Trombay. We have studied a variety of systems to investigate the molecular motion, for example, simple molecular solids, molecules adsorbed in confined medium like porous systems or zeolites, monolayer-protected nano-sized metal clusters, water in Portland cement as it cures with time, etc. (author)

Life history of the invasive bug Oxycarenus lavaterae (Heteroptera: Oxycarenidae) in Bulgaria

Czech Academy of Sciences Publication Activity Database

Nedvěd, Oldřich; Chehlarov, E.; Kalushkov, P.

2014-01-01

Roč. 66, č. 2 (2014), s. 203-208 ISSN 0324-0770 Institutional support: RVO:60077344 Keywords : size * weight * sexual dimorphism Subject RIV: EH - Ecology, Behaviour Impact factor: 0.532, year: 2014 http://www.acta-zoologica-bulgarica.eu/downloads/acta-zoologica-bulgarica/2014/66-2-203-208.pdf

Compositional variation of biotite from Variscan granitoids in central Europe: a statistic evaluation

Czech Academy of Sciences Publication Activity Database

Buda, G.; Koller, F.; Kovács, J.; Ulrych, Jaromír

2004-01-01

Roč. 45, č. 1 (2004), s. 21-37 ISSN 0365-8066 Institutional research plan: CEZ:AV0Z3013912 Keywords : biotite * major element composition * discriminant function analysis Subject RIV: DB - Geology ; Mineralogy http://www.sci.u-szeged.hu/asvanytan/acta/acta45fulltexts/AMP_buda_vol45.pdf

Molecular simulations of hydrocarbon lubricants: Impact of molecular architecture on performance properties

Science.gov (United States)

Kioupis, Loukas I.

2000-07-01

With the increased power of modern computers, molecular modeling has been used widely and proven to be a valuable tool for elucidating the physical processes important in many industrial and engineering problems. Of particular interest to us is the rheology and physical chemistry of complex fluids, such as hydrocarbon lubricants and polymers. The goal is to provide qualitative and quantitative molecular-level explanations for the behavior of such fluids, and provide guidance in the development of new improved materials. For example, during the production of poly-α-olefin (PAO) synthetic lubricants, the number of the isomer skeletal structures that can be obtained is staggering. Which of the countless PAO isomers produce a lubricant with superior performance properties? How does it behave under different operational conditions of temperature, pressure, and shear rate? A fundamental understanding of the effect that molecular structure has on the oil's rheological and lubricant performance is first needed, in order to answer these questions. To serve this purpose, we have developed efficient molecular dynamics (MD) simulation programs, which utilize multiple time step algorithms and parallel computational techniques. This enables us to conduct simulations of typical PAO isomers and compute the viscosity, as well as several other dynamic and static properties, as a function of temperature, pressure, and shear rate. The key molecular mechanisms that determine important macroscopic properties, such as viscosity index, viscosity-pressure coefficient, traction coefficient, and shear thinning behavior are discussed. Based on this analysis, lubricant and traction fluid structures that have a high likelihood of having desirable properties are proposed. In addition, studies on simple alkane mixtures are presented, in an attempt to understand the more complex polydisperse lubricant fluids, their blends, and their interaction with additives.

Molecular pathology and age estimation.

Science.gov (United States)

Meissner, Christoph; Ritz-Timme, Stefanie

2010-12-15

Over the course of our lifetime a stochastic process leads to gradual alterations of biomolecules on the molecular level, a process that is called ageing. Important changes are observed on the DNA-level as well as on the protein level and are the cause and/or consequence of our 'molecular clock', influenced by genetic as well as environmental parameters. These alterations on the molecular level may aid in forensic medicine to estimate the age of a living person, a dead body or even skeletal remains for identification purposes. Four such important alterations have become the focus of molecular age estimation in the forensic community over the last two decades. The age-dependent accumulation of the 4977bp deletion of mitochondrial DNA and the attrition of telomeres along with ageing are two important processes at the DNA-level. Among a variety of protein alterations, the racemisation of aspartic acid and advanced glycation endproducs have already been tested for forensic applications. At the moment the racemisation of aspartic acid represents the pinnacle of molecular age estimation for three reasons: an excellent standardization of sampling and methods, an evaluation of different variables in many published studies and highest accuracy of results. The three other mentioned alterations often lack standardized procedures, published data are sparse and often have the character of pilot studies. Nevertheless it is important to evaluate molecular methods for their suitability in forensic age estimation, because supplementary methods will help to extend and refine accuracy and reliability of such estimates. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

Molecular clouds near supernova remnants

International Nuclear Information System (INIS)

Wootten, H.A.

1978-01-01

The physical properties of molecular clouds near supernova remnants were investigated. Various properties of the structure and kinematics of these clouds are used to establish their physical association with well-known remmnants. An infrared survey of the most massive clouds revealed embedded objects, probably stars whose formation was induced by the supernova blast wave. In order to understand the relationship between these and other molecular clouds, a control group of clouds was also observed. Excitation models for dense regions of all the clouds are constructed to evaluate molecular abundances in these regions. Those clouds that have embedded stars have lower molecular abundances than the clouds that do not. A cloud near the W28 supernova remnant also has low abundances. Molecular abundances are used to measure an important parameter, the electron density, which is not directly observable. In some clouds extensive deuterium fractionation is observed which confirms electron density measurements in those clouds. Where large deuterium fractionation is observed, the ionization rate in the cloud interior can also be measured. The electron density and ionization rate in the cloud near W28 are higher than in most clouds. The molecular abundances and electron densities are functions of the chemical and dynamical state of evolution of the cloud. Those clouds with lowest abundances are probably the youngest clouds. As low-abundance clouds, some clouds near supernova remnants may have been recently swept from the local interstellar material. Supernova remnants provide sites for star formation in ambient clouds by compressing them, and they sweep new clouds from more diffuse local matter

Atomic and Molecular Data and their Applications★

Science.gov (United States)

Drake, Gordon W. F.; Yoon, Jung-Sik; Kato, Daiji; Karwasz, Grzegorz

2018-03-01

This topical issue on Atomic and molecular data and their applications was motivated by the 10th International Conference on Atomic and Molecular Data (ICAMDATA 2016), which was held from September 26 to 29, 2016 in Gunsan, Republic of Korea. The topics of this issue reflect those of the conference program. The scientific papers in the topical issue cover the fields of atomic and molecular structure, radiative transitions, scattering processes, data base development, and the applications of atomic and molecular data to plasma modeling. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, and Grzegorz Karwasz.

Active molecular plasmonics: tuning surface plasmon resonances by exploiting molecular dimensions

Science.gov (United States)

Chen, Kai; Leong, Eunice Sok Ping; Rukavina, Michael; Nagao, Tadaaki; Liu, Yan Jun; Zheng, Yuebing

2015-06-01

Molecular plasmonics explores and exploits the molecule-plasmon interactions on metal nanostructures to harness light at the nanoscale for nanophotonic spectroscopy and devices. With the functional molecules and polymers that change their structural, electrical, and/or optical properties in response to external stimuli such as electric fields and light, one can dynamically tune the plasmonic properties for enhanced or new applications, leading to a new research area known as active molecular plasmonics (AMP). Recent progress in molecular design, tailored synthesis, and self-assembly has enabled a variety of scenarios of plasmonic tuning for a broad range of AMP applications. Dimension (i.e., zero-, two-, and threedimensional) of the molecules on metal nanostructures has proved to be an effective indicator for defining the specific scenarios. In this review article, we focus on structuring the field of AMP based on the dimension of molecules and discussing the state of the art of AMP. Our perspective on the upcoming challenges and opportunities in the emerging field of AMP is also included.

Active molecular plasmonics: tuning surface plasmon resonances by exploiting molecular dimensions

Directory of Open Access Journals (Sweden)

Chen Kai

2015-06-01

Full Text Available Molecular plasmonics explores and exploits the molecule–plasmon interactions on metal nanostructures to harness light at the nanoscale for nanophotonic spectroscopy and devices. With the functional molecules and polymers that change their structural, electrical, and/or optical properties in response to external stimuli such as electric fields and light, one can dynamically tune the plasmonic properties for enhanced or new applications, leading to a new research area known as active molecular plasmonics (AMP. Recent progress in molecular design, tailored synthesis, and self-assembly has enabled a variety of scenarios of plasmonic tuning for a broad range of AMP applications. Dimension (i.e., zero-, two-, and threedimensional of the molecules on metal nanostructures has proved to be an effective indicator for defining the specific scenarios. In this review article, we focus on structuring the field of AMP based on the dimension of molecules and discussing the state of the art of AMP. Our perspective on the upcoming challenges and opportunities in the emerging field of AMP is also included.

MOLECULARLY IMPRINTED POLYMER TECHNOLOGY: A ...

African Journals Online (AJOL)

dell

Cross-linking ensures polymer rigidity that “freezes” the 3-D molecular architecture of the binding cavity when the ... molecular technology applications whose potential is still .... recognition element is responsible for the selective ... organic treatments, making them superior ... efficiency with which such materials may be.

Development of molecular nuclear medicine

International Nuclear Information System (INIS)

Tang Ganghua

2002-01-01

The basic theory of molecular nuclear medicine is briefly introduced. The hot areas of molecular nuclear medicine including metabolic imaging and blood flow imaging, radioimmunoimaging and radioimmunotherapy, radioreceptor imaging and receptor-radioligand therapy, and imaging gene expression and gene radiation therapy are emphatically described

Metrological issues in molecular radiotherapy

International Nuclear Information System (INIS)

D'Arienzo, Marco; Capogni, Marco; Smyth, Vere; Cox, Maurice; Johansson, Lena; Bobin, Christophe

2014-01-01

The therapeutic effect from molecular radiation therapy (MRT), on both tumour and normal tissue, is determined by the radiation absorbed dose. Recent research indicates that as a consequence of biological variation across patients the absorbed dose can vary, for the same administered activity, by as much as two orders of magnitude. The international collaborative EURAMET-EMRP project Metrology for molecular radiotherapy (MetroMRT) is addressing this problem. The overall aim of the project is to develop methods of calibrating and verifying clinical dosimetry in MRT. In the present paper an overview of the metrological issues in molecular radiotherapy is provided. (authors)

Molecular diagnostics for human leptospirosis.

Science.gov (United States)

Waggoner, Jesse J; Pinsky, Benjamin A

2016-10-01

The definitive diagnosis of leptospirosis, which results from infection with spirochetes of the genus Leptospira, currently relies on the use of culture, serological testing (microscopic agglutination testing), and molecular detection. The purpose of this review is to describe new molecular diagnostics for Leptospira and discuss advancements in the use of available methods. Efforts have been focused on improving the clinical sensitivity of Leptospira detection using molecular methods. In this review, we describe a reoptimized pathogenic species-specific real-time PCR (targeting lipL32) that has demonstrated improved sensitivity, findings by two groups that real-time reverse-transcription PCR assays targeting the 16S rrs gene can improve detection, and two new loop-mediated amplification techniques. Quantitation of leptospiremia, detection in different specimen types, and the complementary roles played by molecular detection and microscopic agglutination testing will be discussed. Finally, a protocol for Leptospira strain subtyping using variable number tandem repeat targets and high-resolution melting will be described. Molecular diagnostics have an established role for the diagnosis of leptospirosis and provide an actionable diagnosis in the acute setting. The use of real-time reverse-transcription PCR for testing serum/plasma and cerebrospinal fluid, when available, may improve the detection of Leptospira without decreasing clinical specificity.

Towards molecular electronics with large-area molecular junctions

NARCIS (Netherlands)

Akkerman, HB; Blom, PWM; de Leeuw, DM; de Boer, B

2006-01-01

Electronic transport through single molecules has been studied extensively by academic(1-8) and industrial(9,10) research groups. Discrete tunnel junctions, or molecular diodes, have been reported using scanning probes(11,12), break junctions(13,14), metallic crossbars(6) and nanopores(8,15). For

Molecular approaches to solar energy conversion: the energetic cost of charge separation from molecular-excited states.

Science.gov (United States)

Durrant, James R

2013-08-13

This review starts with a brief overview of the technological potential of molecular-based solar cell technologies. It then goes on to focus on the core scientific challenge associated with using molecular light-absorbing materials for solar energy conversion, namely the separation of short-lived, molecular-excited states into sufficiently long-lived, energetic, separated charges capable of generating an external photocurrent. Comparisons are made between different molecular-based solar cell technologies, with particular focus on the function of dye-sensitized photoelectrochemical solar cells as well as parallels with the function of photosynthetic reaction centres. The core theme of this review is that generating charge carriers with sufficient lifetime and a high quantum yield from molecular-excited states comes at a significant energetic cost-such that the energy stored in these charge-separated states is typically substantially less than the energy of the initially generated excited state. The role of this energetic loss in limiting the efficiency of solar energy conversion by such devices is emphasized, and strategies to minimize this energy loss are compared and contrasted.

Colorectal Cancers: An Update on Their Molecular Pathology.

Science.gov (United States)

Inamura, Kentaro

2018-01-20

Colorectal cancers (CRCs) are the third leading cause of cancer-related mortality worldwide. Rather than being a single, uniform disease type, accumulating evidence suggests that CRCs comprise a group of molecularly heterogeneous diseases that are characterized by a range of genomic and epigenomic alterations. This heterogeneity slows the development of molecular-targeted therapy as a form of precision medicine. Recent data regarding comprehensive molecular characterizations and molecular pathological examinations of CRCs have increased our understanding of the genomic and epigenomic landscapes of CRCs, which has enabled CRCs to be reclassified into biologically and clinically meaningful subtypes. The increased knowledge of the molecular pathological epidemiology of CRCs has permitted their evolution from a vaguely understood, heterogeneous group of diseases with variable clinical courses to characteristic molecular subtypes, a development that will allow the implementation of personalized therapies and better management of patients with CRC. This review provides a perspective regarding recent developments in our knowledge of the molecular and epidemiological landscapes of CRCs, including results of comprehensive molecular characterizations obtained from high-throughput analyses and the latest developments regarding their molecular pathologies, immunological biomarkers, and associated gut microbiome. Advances in our understanding of potential personalized therapies for molecularly specific subtypes are also reviewed.

Using vibrational molecular spectroscopy to reveal association of steam-flaking induced carbohydrates molecular structural changes with grain fractionation, biodigestion and biodegradation

Science.gov (United States)

Xu, Ningning; Liu, Jianxin; Yu, Peiqiang

2018-04-01

Advanced vibrational molecular spectroscopy has been developed as a rapid and non-destructive tool to reveal intrinsic molecular structure conformation of biological tissues. However, this technique has not been used to systematically study flaking induced structure changes at a molecular level. The objective of this study was to use vibrational molecular spectroscopy to reveal association between steam flaking induced CHO molecular structural changes in relation to grain CHO fractionation, predicted CHO biodegradation and biodigestion in ruminant system. The Attenuate Total Reflectance Fourier-transform Vibrational Molecular Spectroscopy (ATR-Ft/VMS) at SRP Key Lab of Molecular Structure and Molecular Nutrition, Ministry of Agriculture Strategic Research Chair Program (SRP, University of Saskatchewan) was applied in this study. The fractionation, predicted biodegradation and biodigestion were evaluated using the Cornell Net Carbohydrate Protein System. The results show that: (1) The steam flaking induced significant changes in CHO subfractions, CHO biodegradation and biodigestion in ruminant system. There were significant differences between non-processed (raw) and steam flaked grain corn (P R2 = 0.87, RSD = 0.74, P R2 = 0.87, RSD = 0.24, P < .01). In summary, the processing induced molecular CHO structure changes in grain corn could be revealed by the ATR-Ft/VMS vibrational molecular spectroscopy. These molecular structure changes in grain were potentially associated with CHO biodegradation and biodigestion.

DNA damage in lens epithelium of cataract patients in vivo and ex vivo.

Science.gov (United States)

Øsnes-Ringen, Oyvind; Azqueta, Amaia O; Moe, Morten C; Zetterström, Charlotta; Røger, Magnus; Nicolaissen, Bjørn; Collins, Andrew R

2013-11-01

DNA damage has been described in the human cataractous lens epithelium, and oxidative stress generated by UV radiation and endogenous metabolic processes has been suggested to play a significant role in the pathogenesis of cataract. In this study, the aim was to explore the quality and relative quantity of DNA damage in lens epithelium of cataract patients in vivo and after incubation in a cell culture system. Capsulotomy specimens were analysed, before and after 1 week of ex vivo cultivation, using the comet assay to measure DNA strand breaks, oxidized purine and pyrimidine bases and UV-induced cyclobutane pyrimidine dimers. DNA strand breaks were barely detectable, oxidized pyrimidines and pyrimidine dimers were present at low levels, whereas there was a relatively high level of oxidized purines, which further increased after cultivation. The observed levels of oxidized purines in cataractous lens epithelium may support a theory consistent with light damage and oxidative stress as mediators of molecular damage to the human lens epithelium. Damage commonly associated with UV-B irradiation was relatively low. The levels of oxidized purines increased further in a commonly used culture system. This is of interest considering the importance and versatility of ex vivo systems in studies exploring the pathogenesis of cataract. © 2012 The Authors. Acta Ophthalmologica © 2012 Acta Ophthalmologica Scandinavica Foundation.

Prostate Cancer Detection by Molecular Urinalysis

Science.gov (United States)

2011-04-01

subjected to physical manipulation, thus creating the potential for their non- invasive detection in either urine or expressed prostatic fluid ( EPF ...samples or EPF . The recent application of molecular techniques to the study of PC has led to the identification of several novel molecular alterations...focused on detecting such molecular changes in the urine or EPF [7-12,15]. Paralleling the advances in biomarker discovery, sig- nificant advances in

Quasi-molecular states in sd-shell nuclei

International Nuclear Information System (INIS)

Kubono, S.; Ikeda, N.; Nomura, T.

1988-08-01

Quasi-molecular states near and below the threshold of the molecular configuration in sd-shell nuclei are discussed using recent experimental data with particle-gamma coincidence method and particle-particle coincidence method. Possible quasi-molecular states have been identified in 24 Mg as well as in 28 Si and 32 S. The important role of quasi-molecular states are discussed, specifically for the shape evolution of nuclei as a function of excitation energy and angular momentum. (author)

Molecular studies of achondroplasia

Directory of Open Access Journals (Sweden)

Nahar Risha

2009-01-01

Full Text Available Background: Achondroplasia (ACH is the most frequent form of short-limbed dwarfi sm, caused by mutations in the FGFR3 gene. It follows an autosomal dominant inheritance, though most cases are sporadic. The molecular techniques are the only available methods to confi rm the diagnosis of a skeletal dysplasia. Clinical and radiological features are only suggestive and not confi rmatory. The present study was conducted to fi nd out how often the clinical diagnosis of achondroplasia is verifi ed on molecular studies. Materials and Methods: From 1998 through 2007, we carried out molecular analysis for the two common mutations in the FGFR3 gene in 130 cases clinically suspected to have ACH. Results: A diagnostic mutation was identifi ed in 53 (40.8% cases. The common mutation (1138G>A was present in 50 (94.7% of the positive cases, while the rare 1138 G>C substitution was found in three (5.3%. Conclusion: This study shows that confi rmation of clinical diagnosis of ACH by molecular genetic testing is essential to distinguish it from other skeletal dysplasias, to plan therapeutic options, and to offer genetic counseling. Management (medical and surgical in patients confi rmed to have ACH, is briefl y discussed.

Research for molecular magnetic theory

International Nuclear Information System (INIS)

Kuang Xiaoyu; Zhou Kangwei; Gou Qingquan

2002-01-01

Recently, the authors have established a DSF theoretical method suitable for researching molecular magnetism of the compounds consisting of transition group elements. By this method, the authors have revealed that the ferromagnetism of molecules is due to the cross-interaction between d orbitals of adjacent transition-metal ions, and that the antiferromagnetism is due to the parallel interactions. Further more, the authors have also established a magnetism theory for hetero-dinuclear molecular systems and covalent molecular systems, respectively. With these theoretical methods, a systematical studies are performed for the magnetism origin and the magnetism variation rule of transition metal complex molecules in various inorganic compounds, organic compounds and biologic proteins, and a reasonable explanation is presented for the strong antiferromagnetic coupling phenomenon in the catalysis active center of ribonucleotide reductase. This indicates that the main physical mechanisms are the combined effect of the direct-exchange, kinetic exchange and the molecular covalent property

High-resolution molecular validation of self-renewal and spontaneous differentiation in adipose-tissue derived human mesenchymal stem cells cultured in human platelet lysate

Science.gov (United States)

Dudakovic, Amel Dudakovic; Camilleri, Emily; Riester, Scott M.; Lewallen, Eric A.; Kvasha, Sergiy; Chen, Xiaoyue; Radel, Darcie J.; Anderson, Jarett M.; Nair, Asha A.; Evans, Jared M.; Krych, Aaron J.; Smith, Jay; Deyle, David R.; Stein, Janet L.; Stein, Gary S.; Im, Hee-Jeong; Cool, Simon M.; Westendorf, Jennifer J.; Kakar, Sanjeev; Dietz, Allan B.; van Wijnen, Andre J.

2014-01-01

Improving the effectiveness of adipose-tissue derived human mesenchymal stromal/stem cells (AMSCs) for skeletal therapies requires a detailed characterization of mechanisms supporting cell proliferation and multi-potency. We investigated the molecular phenotype of AMSCs that were either actively proliferating in platelet lysate or in a basal non-proliferative state. Flow cytometry combined with high-throughput RNA sequencing (RNASeq) and RT-qPCR analyses validate that AMSCs express classic mesenchymal cell surface markers (e.g., CD44, CD73/NT5E, CD90/THY1 and CD105/ENG). Expression of CD90 is selectively elevated at confluence. Self-renewing AMSCs express a standard cell cycle program that successively mediates DNA replication, chromatin packaging, cyto-architectural enlargement and mitotic division. Confluent AMSCs preferentially express genes involved in extracellular matrix (ECM) formation and cellular communication. For example, cell cycle-related biomarkers (e.g., cyclins E2 and B2, transcription factor E2F1) and histone-related genes (e.g., H4, HINFP, NPAT) are elevated in proliferating AMSCs, while ECM genes are strongly upregulated (>10 fold) in quiescent AMSCs. AMSCs also express pluripotency genes (e.g., POU5F1, NANOG, KLF4) and early mesenchymal markers (e.g., NES, ACTA2) consistent with their multipotent phenotype. Strikingly, AMSCs modulate expression of WNT signaling components and switch production of WNT ligands (from WNT5A/WNT5B/WNT7B to WNT2/WNT2B), while up-regulating WNT-related genes (WISP2, SFRP2 and SFRP4). Furthermore, post-proliferative AMSCs spontaneously express fibroblastic, osteogenic, chondrogenic and adipogenic biomarkers when maintained in confluent cultures. Our findings validate the biological properties of self-renewing and multi-potent AMSCs by providing high-resolution quality control data that support their clinical versatility. PMID:24905804

Molecular dynamics of nanodroplet impact: The effect of the projectile’s molecular mass on sputtering

Energy Technology Data Exchange (ETDEWEB)

Saiz, Fernan [Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, SW7 2A7 (United Kingdom); Gamero-Castaño, Manuel, E-mail: mgameroc@uci.edu [Department of Mechanical and Aerospace Engineering, University of California, Irvine, California, 92697 (United States)

2016-06-15

The impact of electrosprayed nanodroplets on ceramics at several km/s alters the atomic order of the target, causing sputtering, surface amorphization and cratering. The molecular mass of the projectile is known to have a strong effect on the impact phenomenology, and this article aims to rationalize this dependency using molecular dynamics. To achieve this goal, the article models the impact of four projectiles with molecular masses between 45 and 391 amu, and identical diameters and kinetic energies, 10 nm and 63 keV, striking a silicon target. In agreement with experiments, the simulations show that the number of sputtered atoms strongly increases with molecular mass. This is due to the increasing intensity of collision cascades with molecular mass: when the fixed kinetic energy of the projectile is distributed among fewer, more massive molecules, their collisions with the target produce knock-on atoms with higher energies, which in turn generate more energetic and larger numbers of secondary and tertiary knock-on atoms. The more energetic collision cascades intensify both knock-on sputtering and, upon thermalization, thermal sputtering. Besides enhancing sputtering, heavier molecules also increase the fraction of the projectile’s energy that is transferred to the target, as well as the fraction of this energy that is dissipated.

Molecular dynamics of nanodroplet impact: The effect of the projectile’s molecular mass on sputtering

International Nuclear Information System (INIS)

Saiz, Fernan; Gamero-Castaño, Manuel

2016-01-01

The impact of electrosprayed nanodroplets on ceramics at several km/s alters the atomic order of the target, causing sputtering, surface amorphization and cratering. The molecular mass of the projectile is known to have a strong effect on the impact phenomenology, and this article aims to rationalize this dependency using molecular dynamics. To achieve this goal, the article models the impact of four projectiles with molecular masses between 45 and 391 amu, and identical diameters and kinetic energies, 10 nm and 63 keV, striking a silicon target. In agreement with experiments, the simulations show that the number of sputtered atoms strongly increases with molecular mass. This is due to the increasing intensity of collision cascades with molecular mass: when the fixed kinetic energy of the projectile is distributed among fewer, more massive molecules, their collisions with the target produce knock-on atoms with higher energies, which in turn generate more energetic and larger numbers of secondary and tertiary knock-on atoms. The more energetic collision cascades intensify both knock-on sputtering and, upon thermalization, thermal sputtering. Besides enhancing sputtering, heavier molecules also increase the fraction of the projectile’s energy that is transferred to the target, as well as the fraction of this energy that is dissipated.

Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-01

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-06

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

Molecular imaging of oncolytic viral therapy

Directory of Open Access Journals (Sweden)

Dana Haddad

2014-01-01

Full Text Available Oncolytic viruses have made their mark on the cancer world as a potential therapeutic option, with the possible advantages of reduced side effects and strengthened treatment efficacy due to higher tumor selectivity. Results have been so promising, that oncolytic viral treatments have now been approved for clinical trials in several countries. However, clinical studies may benefit from the ability to noninvasively and serially identify sites of viral targeting via molecular imaging in order to provide safety, efficacy, and toxicity information. Furthermore, molecular imaging of oncolytic viral therapy may provide a more sensitive and specific diagnostic technique to detect tumor origin and, more importantly, presence of metastases. Several strategies have been investigated for molecular imaging of viral replication broadly categorized into optical and deep tissue imaging, utilizing several reporter genes encoding for fluorescence proteins, conditional enzymes, and membrane protein and transporters. Various imaging methods facilitate molecular imaging, including computer tomography, magnetic resonance imaging, positron emission tomography, single photon emission CT, gamma-scintigraphy, and photoacoustic imaging. In addition, several molecular probes are used for medical imaging, which act as targeting moieties or signaling agents. This review will explore the preclinical and clinical use of in vivo molecular imaging of replication-competent oncolytic viral therapy.

Alkynes as a versatile platform for construction of chemical molecular complexity and realization of molecular 3D printing

International Nuclear Information System (INIS)

Galkin, K I; Ananikov, V P

2016-01-01

The current level of scientific and technological development requires the formation of general tools and techniques. One of the most versatile technologies is 3D printing, which allows fast and efficient creation of materials and biological objects of desired shape and composition. Today, methods have been developed for 3D printing of macro- and nano-sized objects and for production of films and deposited materials with molecular precision but the most promising technology is printing at the molecular level (molecular 3D printing) for the purpose of direct construction of molecular complexity. This process is currently at the initial stage concerning selection of simple molecules to be used as building blocks possessing flexibility, availability and ease of modification. In this review, we examine the possible versatile synthons suitable for preparation of the main types of organic compounds using molecular 3D printing. The surveyed data strongly indicate that alkyne molecules may be used as a building material in a molecular 3D printer working on hydrocarbons. The bibliography includes 428 references

Electronic Rydberg wavepacket effects on molecular vibration

International Nuclear Information System (INIS)

Hughes, I.G.; Meacher, D.R.

1994-01-01

Electronic wavepacket states of molecular hydrogen are considered which represent the situation of a spectator electron orbiting a molecular core. A quantum defect theory approach is used to determine the energy level structure, wavefunctions and molecular potentials, which is valid in regions where the quantum defects approach zero. In such a region the orbital motion of the wavepacket leads to a periodic variation in the molecular vibration frequency of the order of 100 cm -1 . Possible detection schemes are discussed. (author)

Bases moleculares de las leucemias agudas

Directory of Open Access Journals (Sweden)

G. Martínez Antuña

2006-04-01

Full Text Available El gran desarrollo de la biología molecular en los últimos años ha contribuido a un importante avance en los conocimientos relacionados con las bases moleculares de las leucemias agudas (LA. Ademas de profundizar en la biología de estas enfermedades y conocer las bases moleculares, ha renido también gran impacto en mejorar el resultado de los tratamientos y disminuir la toxicidad de las terapias.

A tight-binding model of the transmission probability through a molecular junction; a single molecule vs. a molecular layer

International Nuclear Information System (INIS)

Landau, A.; Nitzan, A.

2006-01-01

Full Text: Molecular electronics, one of the major fields of the current effort in nano-science, may be de ed as the study of electronic behaviors, devices and applications that depend on the properties of matter at the molecular scale. If the miniaturization trend of microelectronic devices is to continue, elements such as transistors and contacts will soon shrink to single molecules. The promise of these new technological breakthroughs has been major driving force in this ld. Moreover, the consideration of molecular systems as electronic devices has raised new fundamental questions. In particular, while traditional quantum chemistry deals with electronically closed systems, we now face problems involving molecular systems that are open to their electronic environment, moreover, function in far from equilibrium situations. A generic molecular junction is made of two electrodes connected by a molecular spacer that takes the form of a molecular chain of varying length or a molecular layer of varying thickness. We use a simple nearest-neighbors tight-biding model with the non-equilibrium Green's function (NEGF) method to investigate and compare between a self-assembled monolayer (SAM), finite molecular layer (FML), and single molecule (SM) chemisorption to a surface of a metal substrate. In addition, we examine the difference in the transmission probability through a SAM, FML and SM sandwiched between two metallic electrodes. Dramatic differences are observed between the SM, FML and SAM density of electronic states and transmission functions. In addition, we analyze the effects of changing different physical parameters such as molecule-substrate interaction, molecule-molecule interactions, etc; interesting effects that pertain to the conduction properties of single molecules and molecular layers are observed. Intriguing results are attained when we investigate the commensurability of the SAM with the metallic surface

Architectonics: Design of Molecular Architecture for Functional Applications.

Science.gov (United States)

Avinash, M B; Govindaraju, Thimmaiah

2018-02-20

The term architectonics has its roots in the architectural and philosophical (as early as 1600s) literature that refers to "the theory of structure" and "the structure of theory", respectively. The concept of architectonics has been adapted to advance the field of molecular self-assembly and termed as molecular architectonics. In essence, the methodology of organizing molecular units in the required and controlled configurations to develop advanced functional systems for materials and biological applications comprises the field of molecular architectonics. This concept of designing noncovalent systems enables to focus on different functional aspects of designer molecules for biological and nonbiological applications and also strengthens our efforts toward the mastery over the art of controlled molecular self-assemblies. Programming complex molecular interactions and assemblies for specific functions has been one of the most challenging tasks in the modern era. Meticulously ordered molecular assemblies can impart remarkable developments in several areas spanning energy, health, and environment. For example, the well-defined nano-, micro-, and macroarchitectures of functional molecules with specific molecular ordering possess potential applications in flexible electronics, photovoltaics, photonic crystals, microreactors, sensors, drug delivery, biomedicine, and superhydrophobic coatings, among others. The functional molecular architectures having unparalleled properties are widely evident in various designs of Nature. By drawing inspirations from Nature, intended molecular architectures can be designed and developed to harvest various functions, as there is an inexhaustible resource and scope. In this Account, we present exquisite designer molecules developed by our group and others with an objective to master the art of molecular recognition and self-assembly for functional applications. We demonstrate the tailor-ability of molecular self-assemblies by employing

Variable expression of molecular markers in juvenile nasopharyngeal angiofibroma.

Science.gov (United States)

Mishra, A; Pandey, A; Mishra, S C

2017-09-01

Molecular categorisation may explain the wide variation in the clinical characteristics of juvenile nasopharyngeal angiofibroma. Variations in molecular markers in juvenile nasopharyngeal angiofibroma in an Indian population were investigated and compared with global reports. Variable molecular marker expression was demonstrated at the regional and global levels. A wide variation in molecular characteristics is evident. Molecular data have been reported for only 11 countries, indicating a clear geographical bias. Only 58 markers have been studied, and most are yet to be validated. Research into the molecular epidemiology of juvenile nasopharyngeal angiofibroma is still in its infancy. Although the molecular variation is not well understood, data obtained so far have prompted important research questions. Hence, multicentre collaborative molecular studies are needed to establish the aetiopathogenesis and establish molecular surrogates for clinical characteristics.

Environment-sensitive behavior of fluorescent molecular rotors

Directory of Open Access Journals (Sweden)

Theodorakis Emmanuel A

2010-09-01

Full Text Available Abstract Molecular rotors are a group of fluorescent molecules that form twisted intramolecular charge transfer (TICT states upon photoexcitation. When intramolecular twisting occurs, the molecular rotor returns to the ground state either by emission of a red-shifted emission band or by nonradiative relaxation. The emission properties are strongly solvent-dependent, and the solvent viscosity is the primary determinant of the fluorescent quantum yield from the planar (non-twisted conformation. This viscosity-sensitive behavior gives rise to applications in, for example, fluid mechanics, polymer chemistry, cell physiology, and the food sciences. However, the relationship between bulk viscosity and the molecular-scale interaction of a molecular rotor with its environment are not fully understood. This review presents the pertinent theories of the rotor-solvent interaction on the molecular level and how this interaction leads to the viscosity-sensitive behavior. Furthermore, current applications of molecular rotors as microviscosity sensors are reviewed, and engineering aspects are presented on how measurement accuracy and precision can be improved.

Towards Rectifying Performance at the Molecular Scale.

Science.gov (United States)

Zhang, Guang-Ping; Xie, Zhen; Song, Yang; Hu, Gui-Chao; Wang, Chuan-Kui

2017-10-24

Molecular diode, proposed by Mark Ratner and Arieh Aviram in 1974, is the first single-molecule device investigated in molecular electronics. As a fundamental device in an electric circuit, molecular diode has attracted an enduring and extensive focus during the past decades. In this review, the theoretical and experimental progresses of both charge-based and spin-based molecular diodes are summarized. For the charge-based molecular diodes, the rectifying properties originated from asymmetric molecules including D-σ-A, D-π-A, D-A, and σ-π type compounds, asymmetric electrodes, asymmetric nanoribbons, and their combination are analyzed. Correspondingly, the rectification mechanisms are discussed in detail. Furthermore, a series of strategies for modulating rectification performance is figured out. Discussion on concept of molecular spin diode is also involved based on a magnetic co-oligomer. At the same time, the intrinsic mechanism as well as the modulation of the spin-current rectification performance is introduced. Finally, several crucial issues that need to be addressed in the future are given.

Photoelectron photoion molecular beam spectroscopy

International Nuclear Information System (INIS)

Trevor, D.J.

1980-12-01

The use of supersonic molecular beams in photoionization mass spectroscopy and photoelectron spectroscopy to assist in the understanding of photoexcitation in the vacuum ultraviolet is described. Rotational relaxation and condensation due to supersonic expansion were shown to offer new possibilities for molecular photoionization studies. Molecular beam photoionization mass spectroscopy has been extended above 21 eV photon energy by the use of Stanford Synchrotron Radiation Laboratory (SSRL) facilities. Design considerations are discussed that have advanced the state-of-the-art in high resolution vuv photoelectron spectroscopy. To extend gas-phase studies to 160 eV photon energy, a windowless vuv-xuv beam line design is proposed

NASA Applications of Molecular Nanotechnology

Science.gov (United States)

Globus, Al; Bailey, David; Han, Jie; Jaffe, Richard; Levit, Creon; Merkle, Ralph; Srivastava, Deepak

1998-01-01

Laboratories throughout the world are rapidly gaining atomically precise control over matter. As this control extends to an ever wider variety of materials, processes and devices, opportunities for applications relevant to NASA's missions will be created. This document surveys a number of future molecular nanotechnology capabilities of aerospace interest. Computer applications, launch vehicle improvements, and active materials appear to be of particular interest. We also list a number of applications for each of NASA's enterprises. If advanced molecular nanotechnology can be developed, almost all of NASA's endeavors will be radically improved. In particular, a sufficiently advanced molecular nanotechnology can arguably bring large scale space colonization within our grasp.

Molecular farming

NARCIS (Netherlands)

Merck, K.B.; Vereijken, J.M.

2006-01-01

Molecular Farming is a new and emerging technology that promises relatively cheap and flexible production of large quantities of pharmaceuticals in genetically modified plants. Many stakeholders are involved in the production of pharmaceuticals in plants, which complicates the discussion on the

Teaching Molecular Biology with Microcomputers.

Science.gov (United States)

Reiss, Rebecca; Jameson, David

1984-01-01

Describes a series of computer programs that use simulation and gaming techniques to present the basic principles of the central dogma of molecular genetics, mutation, and the genetic code. A history of discoveries in molecular biology is presented and the evolution of these computer assisted instructional programs is described. (MBR)

Dipole plasma in molecular crystals

International Nuclear Information System (INIS)

Kotel'nikov, Yu.E.; Kochelaev, B.I.

1976-01-01

Collective oscillations in a system of electric dipoles of molecular crystals are investigated. It has been proved in the exciton approximation that in an elementary cell of a molecular crystal with one molecule there may exist energy fluctuations of the ''dipole'' plasma, analogous to plasma oscillations in the charged Fermi liquid

Targeted molecular imaging

International Nuclear Information System (INIS)

Kim, E. Edmund

2003-01-01

Molecular imaging aims to visualize the cellular and molecular processes occurring in living tissues, and for the imaging of specific molecules in vivo, the development of reporter probes and dedicated imaging equipment is most important. Reporter genes can be used to monitor the delivery and magnitude of therapeutic gene transfer, and the time variation involved. Imaging technologies such as micro-PET, SPECT, MRI and CT, as well as optical imaging systems, are able to non-invasively detect, measure, and report the simultaneous expression of multiple meaningful genes. It is believed that recent advances in reporter probes, imaging technologies and gene transfer strategies will enhance the effectiveness of gene therapy trials

Measuring Conductance of Phenylenediamine as a Molecular Sensor

Directory of Open Access Journals (Sweden)

Taekyeong Kim

2015-01-01

Full Text Available We report experimental measurements of molecular conductance as a single molecular sensor by using scanning tunneling microscope-based break-junction (STM-BJ technique. The gap was created after Au atomic point contact was ruptured, and the target molecule was inserted and bonded to the top and bottom electrodes. We successfully measured the conductance for a series of amine-terminated oligophenyl molecules by forming the molecular junctions with Au electrodes. The measured conductance decays exponentially with molecular backbone length, enabling us to detect the type of molecules as a molecular sensor. Furthermore, we demonstrated reversible binary switching in a molecular junction by mechanical control of the gap between the electrodes. Since our method allows us to measure the conductance of a single molecule in ambient conditions, it should open up various practical molecular sensing applications.

Molecular evolution and the latitudinal biodiversity gradient.

Science.gov (United States)

Dowle, E J; Morgan-Richards, M; Trewick, S A

2013-06-01

Species density is higher in the tropics (low latitude) than in temperate regions (high latitude) resulting in a latitudinal biodiversity gradient (LBG). The LBG must be generated by differential rates of speciation and/or extinction and/or immigration among regions, but the role of each of these processes is still unclear. Recent studies examining differences in rates of molecular evolution have inferred a direct link between rate of molecular evolution and rate of speciation, and postulated these as important drivers of the LBG. Here we review the molecular genetic evidence and examine the factors that might be responsible for differences in rates of molecular evolution. Critical to this is the directionality of the relationship between speciation rates and rates of molecular evolution.

Molecular clouds and galactic spiral structure

International Nuclear Information System (INIS)

Dame, T.M.

1984-02-01

Galactic CO line emission at 115 GHz was surveyed in order to study the distribution of molecular clouds in the inner galaxy. Comparison of this survey with similar H1 data reveals a detailed correlation with the most intense 21 cm features. To each of the classical 21 cm H1 spiral arms of the inner galaxy there corresponds a CO molecular arm which is generally more clearly defined and of higher contrast. A simple model is devised for the galactic distribution of molecular clouds. The modeling results suggest that molecular clouds are essentially transient objects, existing for 15 to 40 million years after their formation in a spiral arm, and are largely confined to spiral features about 300 pc wide

Cytogenetic investigations in Sciurus anomalus from Turkish Thrace (Rodentia: Sciuridae)

Czech Academy of Sciences Publication Activity Database

Arslan, A.; Zima, Jan

2012-01-01

Roč. 64, č. 4 (2012), s. 421-426 ISSN 0324-0770 Institutional support: RVO:68081766 Keywords : karyotype * C-banding * Ag-NOR staining * Caucasian squirrel * Turkey Subject RIV: EG - Zoology Impact factor: 0.309, year: 2012 http://www.acta-zoologica-bulgarica.eu/downloads/acta-zoologica-bulgarica/2012/64-4-421-426.pdf

Nucleon molecular orbitals and the transition mechanism between molecular orbitals in nucleus-nucleus collisions

International Nuclear Information System (INIS)

Imanishi, B.; Misono, S.; von Oertzen, W.; Voit, H.

1988-08-01

The molecular orbitals of the nucleon(s) in nucleus-nucleus collisions are dynamically defined as a linear combination of nucleon single-particle orbits (LCNO) in a rotating frame by using the coupled-reaction-channel (CRC) theory. Nucleon molecular orbitals and the promotions of nucleon, - especially due to the Landau-Zener radial coupling are discussed with the method above mentioned. (author)

Human papillomavirus molecular biology.

Science.gov (United States)

Harden, Mallory E; Munger, Karl

Human papillomaviruses are small DNA viruses with a tropism for squamous epithelia. A unique aspect of human papillomavirus molecular biology involves dependence on the differentiation status of the host epithelial cell to complete the viral lifecycle. A small group of these viruses are the etiologic agents of several types of human cancers, including oral and anogenital tract carcinomas. This review focuses on the basic molecular biology of human papillomaviruses. Copyright © 2016 Elsevier B.V. All rights reserved.

Why are carbon molecular sieves interesting?

Directory of Open Access Journals (Sweden)

Oliveira Erica C. de

2006-01-01

Full Text Available This paper describes the production methods and the prospective uses of carbon molecular sieves. The main route to these materials is replication synthesis, where a silica or aluminosilicate molecular sieve is used as template to grow the carbonaceous phase in the voids. These materials may have applications as varied as in separation, adsorption and storage of gases, as electrodes in batteries, and as catalyst supports, all of them highly dependent on the molecular sieve porosity.

Fundamental studies of molecular multiphoton ionization

International Nuclear Information System (INIS)

Miller, J.C.; Compton, R.N.

1984-04-01

For several years the authors have performed fundamental studies of molecular multiphoton ionization (MPI). We will present a potpourri of techniques and results chosen to illustrate the interesting complexities of molecular MPI. Techniques used include time-of-flight mass spectroscopy, photoelectron spectroscopy, supersonic expansion cooling of molecular beams, harmonic generation, two-color laser MPI, and polarization spectroscopy. Whenever possible the relevance of these results to resonance ionization spectroscopy schemes will be delineated. 23 references, 10 figures

CH2 molecular beam source

International Nuclear Information System (INIS)

Porter, R.A.R.; Grosser, A.E.

1980-01-01

A molecular beam source of CH 2 is described. Coaxial beams of methylene halide and alkali metal react and the mixture is formed into a molecular beam. Passage through a mechanical velocity selector rotating at a suitably high speed purifies the beam, separating light, fast CH 2 from heavier, slower contaminating species

Molecular Structure of Nucleic Acids

Indian Academy of Sciences (India)

Molecular Structure of Nucleic Acids. A Structure for Deoxyribose Nucleic Acid. J. D. Watson and F. H. C. Crick. Medical Research Council Unit for the Study of the Molecular Structure of Biological. Systems, Cavendish Laboratory, Cambridge. April 2. We wish to suggest a structure for the salt of deoxyribose nucleic acid ...

Molecular ecology of aquatic microbes

Energy Technology Data Exchange (ETDEWEB)

NONE

1994-12-31

Abstracts of reports are presented from a meeting on Molecular Ecology of Aquatic Microbes. Topics included: opportunities offered to aquatic ecology by molecular biology; the role of aquatic microbes in biogeochemical cycles; characterization of the microbial community; the effect of the environment on aquatic microbes; and the targeting of specific biological processes.

Molecular Recognition Involving Anthraquinone Derivatives and Molecular Clips

Science.gov (United States)

Alaparthi, Madhubabu

In the past, we have demonstrated that 1,8-anthraquinone-18-crown-5 (1) and its heterocyclic derivatives act as luminescent hosts for a variety of cations of environmental and clinical concern. We report here a series of heteroatom-substituted macrocycles containing an anthraquinone moiety as a fluorescent signaling unit and a cyclic polyheteroether chain as the receptor. Sulfur, selenium, and tellurium derivatives of 1,8-anthraquinone-18-crown-5 (1) were synthesized by reacting sodium sulfide (Na2S), sodium selenide (Na2Se) and sodium telluride (Na2Te) with 1,8-bis(2-bromoethylethyleneoxy)anthracene - 9,10-dione in a 1:1 ratio (2,3, and 6). These sensors bind metal ions in a 1:1 ratio (7 and 8), and the optical properties of the new complexes were examined and the sulfur and selenium analogues show that selectivity for Pb(II) is markedly improved as compared to the oxygen analogue 1 which was competitive for Ca(II) ion. Selective reduction of 1 yields secondary alcohols where either one or both of the anthraquinone carbonyl groups has been reduced ( 15 and 9). A new mechanism for the fluorescence detection of metal cations in solution is introduced involving a unique keto-enol tautomerization. Reduction of 1 yields the doubly reduced secondary alcohol, 9. 9 acts as a chemodosimeter for Al(III) ion producing a strong blue emission due to the formation of the anthracene fluorophore, 10, via dehydration of the internal secondary alcohol in DMSO/aqueous solution. The enol form is not the most thermodynamically stable form under these conditions however, and slowly converts to the keto form 11.. Currently we are focusing on cucurbituril derivatives, also described as molecular clips due to their folded geometry used as molecular recognition hosts. We first investigated the synthesis and characterization of aromatic methoxy/catechol terminated cucurbituril units that act as hosts for small solvent molecules, such as CH2Cl2, CH3CN, DMF, and MeOH, through dual pi...H-C T

Molecular tailoring approach for exploring structures, energetics and ...

Indian Academy of Sciences (India)

Administrator

Keywords. Molecular clusters; linear scaling methods; molecular tailoring approach (MTA); Hartree– ..... energy decomposition analysis also performed and which clearly ... through molecular dynamics simulation furnished by. Takeguchi,. 46.

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost.

Science.gov (United States)

Rosa, Marta; Micciarelli, Marco; Laio, Alessandro; Baroni, Stefano

2016-09-13

We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics simulations to sample the free-energy landscape of the system, advanced clustering techniques to identify the most relevant conformers, and thermodynamic perturbation theory to correct the resulting populations, using quantum-mechanical energies from density functional theory. A quantitative criterion for assessing the accuracy thus achieved is proposed. The resulting methodology is demonstrated in the specific case of cyanin (cyanidin-3-glucoside) in water solution.

Bio-functions and molecular carbohydrate structure association study in forage with different source origins revealed using non-destructive vibrational molecular spectroscopy techniques.

Science.gov (United States)

Ji, Cuiying; Zhang, Xuewei; Yan, Xiaogang; Mostafizar Rahman, M; Prates, Luciana L; Yu, Peiqiang

2017-08-05

The objectives of this study were to: 1) investigate forage carbohydrate molecular structure profiles; 2) bio-functions in terms of CHO rumen degradation characteristics and hourly effective degradation ratio of N to OM (HED N/OM ), and 3) quantify interactive association between molecular structures, bio-functions and nutrient availability. The vibrational molecular spectroscopy was applied to investigate the structure feature on a molecular basis. Two sourced-origin alfalfa forages were used as modeled forages. The results showed that the carbohydrate molecular structure profiles were highly linked to the bio-functions in terms of rumen degradation characteristics and hourly effective degradation ratio. The molecular spectroscopic technique can be used to detect forage carbohydrate structure features on a molecular basis and can be used to study interactive association between forage molecular structure and bio-functions. Copyright © 2017 Elsevier B.V. All rights reserved.

Introducing Stable Radicals into Molecular Machines.

Science.gov (United States)

Wang, Yuping; Frasconi, Marco; Stoddart, J Fraser

2017-09-27

Ever since their discovery, stable organic radicals have received considerable attention from chemists because of their unique optical, electronic, and magnetic properties. Currently, one of the most appealing challenges for the chemical community is to develop sophisticated artificial molecular machines that can do work by consuming external energy, after the manner of motor proteins. In this context, radical-pairing interactions are important in addressing the challenge: they not only provide supramolecular assistance in the synthesis of molecular machines but also open the door to developing multifunctional systems relying on the various properties of the radical species. In this Outlook, by taking the radical cationic state of 1,1'-dialkyl-4,4'-bipyridinium (BIPY •+ ) as an example, we highlight our research on the art and science of introducing radical-pairing interactions into functional systems, from prototypical molecular switches to complex molecular machines, followed by a discussion of the (i) limitations of the current systems and (ii) future research directions for designing BIPY •+ -based molecular machines with useful functions.

Molecular selectivity of graphene-enhanced Raman scattering.

Science.gov (United States)

Huang, Shengxi; Ling, Xi; Liang, Liangbo; Song, Yi; Fang, Wenjing; Zhang, Jin; Kong, Jing; Meunier, Vincent; Dresselhaus, Mildred S

2015-05-13

Graphene-enhanced Raman scattering (GERS) is a recently discovered Raman enhancement phenomenon that uses graphene as the substrate for Raman enhancement and can produce clean and reproducible Raman signals of molecules with increased signal intensity. Compared to conventional Raman enhancement techniques, such as surface-enhanced Raman scattering (SERS) and tip-enhanced Raman scattering (TERS), in which the Raman enhancement is essentially due to the electromagnetic mechanism, GERS mainly relies on a chemical mechanism and therefore shows unique molecular selectivity. In this paper, we report graphene-enhanced Raman scattering of a variety of different molecules with different molecular properties. We report a strong molecular selectivity for the GERS effect with enhancement factors varying by as much as 2 orders of magnitude for different molecules. Selection rules are discussed with reference to two main features of the molecule, namely its molecular energy levels and molecular structures. In particular, the enhancement factor involving molecular energy levels requires the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies to be within a suitable range with respect to graphene's Fermi level, and this enhancement effect can be explained by the time-dependent perturbation theory of Raman scattering. The enhancement factor involving the choice of molecular structures indicates that molecular symmetry and substituents similar to that of the graphene structure are found to be favorable for GERS enhancement. The effectiveness of these factors can be explained by group theory and the charge-transfer interaction between molecules and graphene. Both factors, involving the molecular energy levels and structural symmetry of the molecules, suggest that a remarkable GERS enhancement requires strong molecule-graphene coupling and thus effective charge transfer between the molecules and graphene. These conclusions are further

Charge carrier transport on molecular wire controlled by dipolar species: towards light-driven molecular switch

Czech Academy of Sciences Publication Activity Database

Nešpůrek, Stanislav; Toman, Petr; Sworakowski, J.

438-439, - (2003), s. 268-278 ISSN 0040-6090. [International Conference on Nano- Molecular Electronics /5./. Kobe, 10.12.2002-12.12.2002] R&D Projects: GA AV ČR KSK4050111 Keywords : molecular electronics * polymers * quantum effects Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.598, year: 2003

Light-operated machines based on threaded molecular structures.

Science.gov (United States)

Credi, Alberto; Silvi, Serena; Venturi, Margherita

2014-01-01

Rotaxanes and related species represent the most common implementation of the concept of artificial molecular machines, because the supramolecular nature of the interactions between the components and their interlocked architecture allow a precise control on the position and movement of the molecular units. The use of light to power artificial molecular machines is particularly valuable because it can play the dual role of "writing" and "reading" the system. Moreover, light-driven machines can operate without accumulation of waste products, and photons are the ideal inputs to enable autonomous operation mechanisms. In appropriately designed molecular machines, light can be used to control not only the stability of the system, which affects the relative position of the molecular components but also the kinetics of the mechanical processes, thereby enabling control on the direction of the movements. This step forward is necessary in order to make a leap from molecular machines to molecular motors.

[Advance in molecular biology of Dendrobium (Orchidaceae)].

Science.gov (United States)

Li, Qing; Li, Biao; Guo, Shun-Xing

2016-08-01

With the development of molecular biology, the process in molecular biology research of Dendrobium is going fast. Not only did it provide new ways to identify Dendrobium quickly, reveal the genetic diversity and relationship of Dendrobium, but also lay the vital foundation for explaining the mechanism of Dendrobium growth and metabolism. The present paper reviews the recent process in molecular biology research of Dendrobium from three aspects, including molecular identification, genetic diversity and functional genes. And this review will facilitate the development of this research area and Dendrobium. Copyright© by the Chinese Pharmaceutical Association.

Star formation in evolving molecular clouds

Science.gov (United States)

Völschow, M.; Banerjee, R.; Körtgen, B.

2017-09-01

Molecular clouds are the principle stellar nurseries of our universe; they thus remain a focus of both observational and theoretical studies. From observations, some of the key properties of molecular clouds are well known but many questions regarding their evolution and star formation activity remain open. While numerical simulations feature a large number and complexity of involved physical processes, this plethora of effects may hide the fundamentals that determine the evolution of molecular clouds and enable the formation of stars. Purely analytical models, on the other hand, tend to suffer from rough approximations or a lack of completeness, limiting their predictive power. In this paper, we present a model that incorporates central concepts of astrophysics as well as reliable results from recent simulations of molecular clouds and their evolutionary paths. Based on that, we construct a self-consistent semi-analytical framework that describes the formation, evolution, and star formation activity of molecular clouds, including a number of feedback effects to account for the complex processes inside those objects. The final equation system is solved numerically but at much lower computational expense than, for example, hydrodynamical descriptions of comparable systems. The model presented in this paper agrees well with a broad range of observational results, showing that molecular cloud evolution can be understood as an interplay between accretion, global collapse, star formation, and stellar feedback.

Modelling of Molecular Structures and Properties in Physical Chemistry and Biophysics, Forty-Fourth International Meeting (Modelisation des Structures et Proprietes Moleculaires en Chimie Physique et en Biophysique, Quarante- Quatrieme Reunion Internationale)

Science.gov (United States)

1989-09-01

apprcc-he novatzice, fondde sur une perception de I’ envixcnnmnt local des atoi-es dolt of frir des resssources inr~rtantes dans le traitement de tous les...Acta, 72, 1-13 (1989). 2586 Etude thdorique de la structure du compiexe Giutathion - Eau oxygdn4e J.Berg~s , JCaillet Dynamique des Interactions Mol...est connu que !a r6action d’oxydati4on du glutathion par 1! eau oxyg~n6e est catalys~e, in vivo, par une enzyme, la glutathion peroxydase. I’l a4t

Molecular diagnosis and immunotherapy.

Science.gov (United States)

Sastre, Joaquín; Sastre-Ibañez, Marina

2016-12-01

To describe recent insights into how molecular diagnosis can improve indication and selection of suitable allergens for specific immunotherapy and increase the safety of this therapy. As specific allergen immunotherapy targets specific allergens, identification of the disease-eliciting allergen is a prerequisite for accurate prescription of treatment. In areas of complex sensitization to aeroallergens or in cases of hymenoptera venom allergy, the use of molecular diagnosis has demonstrated that it may lead to a change in indication and selection of allergens for immunotherapy in a large proportion of patients when compared with diagnosis based on skin prick testing and/or specific IgE determination with commercial extracts. These changes in immunotherapy prescription aided by molecular diagnosis have been demonstrated to be cost-effective in some scenarios. Certain patterns of sensitization to grass or olive pollen and bee allergens may identify patients with higher risk of adverse reaction during immunotherapy. Molecular diagnosis, when used with other tools and patients' clinical records, can help clinicians better to select the most appropriate patients and allergens for specific immunotherapy and, in some cases, predict the risk of adverse reactions. The pattern of sensitization to allergens could potentially predict the efficacy of allergen immunotherapy provided that these immunotherapy products contain a sufficient amount of these allergens. Nevertheless, multiplex assay remains a third-level approach, not to be used as screening method in current practice.

Multidisciplinary molecular diagnostics: the 9th European meeting on molecular diagnostics.

Science.gov (United States)

Loonen, Anne J M; Schuurman, Rob; van den Brule, Adriaan J C

2016-01-01

This report presents a summary of the 9th European Meeting on Molecular Diagnostics held in Noordwijk, The Netherlands, 14-16 October 2015. This 3-day conference covered many relevant topics in the field of molecular diagnostics in humans, including infectious disease, oncology, outbreak management, population-based cancer screening, standardization and quality control, chronic diseases and pharmacogenetics. Beyond these different areas, shared values are new technologies and novel technical and clinical applications. Approximately 450 participants, the majority coming from European countries, attended the meeting. Besides high quality scientific presentations, more than 35 diagnostic companies presented their latest innovations, altogether in an informal and inspiring scientific ambience.

Molecular Epidemiology of Heart Failure

Directory of Open Access Journals (Sweden)

J. Gustav Smith, MD, PhD

2017-12-01

Full Text Available Heart failure (HF is the end-stage of all heart disease and arguably constitutes the greatest unmet therapeutic need in cardiovascular medicine today. Classic epidemiological studies have established clinical risk factors for HF, but the cause remains poorly understood in many cases. Biochemical analyses of small case-control series and animal models have described a plethora of molecular characteristics of HF, but a single unifying pathogenic theory is lacking. Heart failure appears to result not only from cardiac overload or injury but also from a complex interplay among genetic, neurohormonal, metabolic, inflammatory, and other biochemical factors acting on the heart. Recent development of robust, high-throughput tools in molecular biology provides opportunity for deep molecular characterization of population-representative cohorts and HF cases (molecular epidemiology, including genome sequencing, profiling of myocardial gene expression and chromatin modifications, plasma composition of proteins and metabolites, and microbiomes. The integration of such detailed information holds promise for improving understanding of HF pathophysiology in humans, identification of therapeutic targets, and definition of disease subgroups beyond the current classification based on ejection fraction which may benefit from improved individual tailoring of therapy. Challenges include: 1 the need for large cohorts with deep, uniform phenotyping; 2 access to the relevant tissues, ideally with repeated sampling to capture dynamic processes; and 3 analytical issues related to integration and analysis of complex datasets. International research consortia have formed to address these challenges and combine datasets, and cohorts with up to 1 million participants are being collected. This paper describes the molecular epidemiology of HF and provides an overview of methods and tissue types and examples of published and ongoing efforts to systematically evaluate molecular

Anatomic mapping of molecular subtypes in diffuse glioma.

Science.gov (United States)

Tang, Qisheng; Lian, Yuxi; Yu, Jinhua; Wang, Yuanyuan; Shi, Zhifeng; Chen, Liang

2017-09-15

Tumor location served as an important prognostic factor in glioma patients was considered to postulate molecular features according to cell origin theory. However, anatomic distribution of unique molecular subtypes was not widely investigated. The relationship between molecular phenotype and histological subgroup were also vague based on tumor location. Our group focuses on the study of glioma anatomic location of distinctive molecular subgroups and histology subtypes, and explores the possibility of their consistency based on clinical background. We retrospectively reviewed 143 cases with both molecular information (IDH1/TERT/1p19q) and MRI images diagnosed as cerebral diffuse gliomas. The anatomic distribution was analyzed between distinctive molecular subgroups and its relationship with histological subtypes. The influence of tumor location, molecular stratification and histology diagnosis on survival outcome was investigated as well. Anatomic locations of cerebral diffuse glioma indicate varied clinical outcome. Based on that, it can be stratified into five principal molecular subgroups according to IDH1/TERT/1p19q status. Triple-positive (IDH1 and TERT mutation with 1p19q codeletion) glioma tended to be oligodendroglioma present with much better clinical outcome compared to TERT mutation only group who is glioblastoma inclined (median overall survival 39 months VS 18 months). Five molecular subgroups were demonstrated with distinctive locational distribution. This kind of anatomic feature is consistent with its corresponding histological subtypes. Each molecular subgroup in glioma has unique anatomic location which indicates distinctive clinical outcome. Molecular diagnosis can be served as perfect complementary tool for the precise diagnosis. Integration of histomolecular diagnosis will be much more helpful in routine clinical practice in the future.

Confinement of Aggregation-Induced Emission Molecular Rotors in Ultrathin Two-Dimensional Porous Organic Nanosheets for Enhanced Molecular Recognition.

Science.gov (United States)

Dong, Jinqiao; Li, Xu; Zhang, Kang; Di Yuan, Yi; Wang, Yuxiang; Zhai, Linzhi; Liu, Guoliang; Yuan, Daqiang; Jiang, Jianwen; Zhao, Dan

2018-03-21

Despite the rapid development of molecular rotors over the past decade, it still remains a huge challenge to understand their confined behavior in ultrathin two-dimensional (2D) nanomaterials for molecular recognition. Here, we report an all-carbon, 2D π-conjugated aromatic polymer, named NUS-25, containing flexible tetraphenylethylene (TPE) units as aggregation-induced emission (AIE) molecular rotors. NUS-25 bulk powder can be easily exfoliated into micrometer-sized lamellar freestanding nanosheets with a thickness of 2-5 nm. The dynamic behavior of the TPE rotors is partially restricted through noncovalent interactions in the ultrathin 2D nanosheets, which is proved by comparative experimental studies including AIE characteristics, size-selective molecular recognition, and theoretical calculations of rotary energy barrier. Because of the partially restricted TPE rotors, NUS-25 nanosheets are highly fluorescent. This property allows NUS-25 nanosheets to be used as a chemical sensor for the specific detection of acenaphthylene among a series of polycyclic aromatic hydrocarbons (PAHs) via fluorescent quenching mechanism. Further investigations show that NUS-25 nanosheets have much higher sensitivity and selectivity than their stacked bulk powder and other similar polymers containing dynamic TPE rotors. The highly efficient molecular recognition can be attributed to the photoinduced electron transfer (PET) from NUS-25 nanosheets to acenaphthylene, which is investigated by time-resolved photoluminescence measurements (TRPL), excitation and emission spectra, and density functional theory (DFT) calculations. Our findings demonstrate that confinement of AIE molecular rotors in 2D nanomaterials can enhance the molecular recognition. We anticipate that the material design strategy demonstrated in this study will inspire the development of other ultrathin 2D nanomaterials equipped with smart molecular machines for various applications.

Observation of molecular level behavior in molecular electronic junction device

Science.gov (United States)

Maitani, Masato

In this dissertation, I utilize AFM based scanning probe measurement and surface enhanced Raman scattering based vibrational spectroscopic analysis to directly characterize topographic, electronic, and chemical properties of molecules confined in the local area of M3 junction to elucidate the molecular level behavior of molecular junction electronic devices. In the introduction, the characterization of molecular electronic devices with different types of metal-molecule-metal (M3) structures based upon self-assembled monolayers (SAMs) is reviewed. A background of the characterization methods I use in this dissertation, conducting probe atomic force microscopy (cp-AFM) and surface enhanced Raman spectroscopy (SERS), is provided in chapter 1. Several attempts are performed to create the ideal top metal contacts on SAMs by metal vapor phase deposition in order to prevent the metal penetration inducing critical defects of the molecular electronic devices. The scanning probe microscopy (SPM), such as cp-AFM, contact mode (c-) AFM and non-contact mode (nc-) AFM, in ultra high vacuum conditions are utilized to study the process of the metal-SAM interface construction in terms of the correlation between the morphological and electrical properties including the metal nucleation and filament generation as a function of the functionalization of long-chain alkane thiolate SAMs on Au. In chapter 2, the nascent condensation process of vapor phase Al deposition on inert and reactive SAMs are studied by SPM. The results of top deposition, penetration, and filament generation of deposited Al are discussed and compared to the results previously observed by spectroscopic measurements. Cp-AFM was shown to provide new insights into Al filament formation which has not been observed by conventional spectroscopic analysis. Additionally, the electronic characteristics of individual Al filaments are measured. Chapter 3 reveals SPM characterization of Au deposition onto --COOH terminated SAMs

Mordred: a molecular descriptor calculator.

Science.gov (United States)

Moriwaki, Hirotomo; Tian, Yu-Shi; Kawashita, Norihito; Takagi, Tatsuya

2018-02-06

Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships.

Molecular clouds without detectable CO

International Nuclear Information System (INIS)

Blitz, L.; Bazell, D.; Desert, F.X.

1990-01-01

The clouds identified by Desert, Bazell, and Boulanger (DBB clouds) in their search for high-latitude molecular clouds were observed in the CO (J = 1-0) line, but only 13 percent of the sample was detected. The remaining 87 percent are diffuse molecular clouds with CO abundances of about 10 to the -6th, a typical value for diffuse clouds. This hypothesis is shown to be consistent with Copernicus data. The DBB clouds are shown to be an essentially complete catalog of diffuse molecular clouds in the solar vicinity. The total molecular surface density in the vicinity of the sun is then only about 20 percent greater than the 1.3 solar masses/sq pc determined by Dame et al. (1987). Analysis of the CO detections indicates that there is a sharp threshold in extinction of 0.25 mag before CO is detectable and is derived from the IRAS I(100) micron threshold of 4 MJy/sr. This threshold is presumably where the CO abundance exhibits a sharp increase 18 refs

Quantum Transport Through Tunable Molecular Diodes

KAUST Repository

Obodo, Tobechukwu Joshua

2017-07-31

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green\\'s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.

Utility of molecular tests in cytopathology

Directory of Open Access Journals (Sweden)

Arthur David Somoza

2014-01-01

Full Text Available With the popularity of interventional radiology, diagnostic material obtained can be limited requiring critical decisions on making the best use of it. Molecular testing using nanogram amounts of tissue can add useful diagnostic information by improving sensitivity and/or specificity of the diagnosis. This review examines the use of molecular tests in cervical cytology, "indeterminate" thyroid cytology specimens, pancreatic cyst fluid, urinary tract and pulmonary adenocarcinoma cytologic material. Molecular human papillomavirus (HPV testing combined with cervical cytology increases sensitivity of detection of high grade lesions. In cytologically negative cases, the HPV negative predictive value endorses longer screening intervals. With the high prevalence of benign thyroid nodules, cytology plays a vital role in screening. However, 10-40% of the specimens obtained are cytologically indeterminate. Molecular analysis of these specimens can predict the malignant risk in these cases. Increased detection of pancreatic cysts has necessitated accurate pre-operative diagnosis delineating non-mucinous from mucinous cysts, which have a potential for progression to adenocarcinoma. Multimodal diagnosis of pancreatic cysts and molecular analysis help to clarify neoplastic risk; and in cases of limited fluid, may be the only available diagnostic information. Urothelial carcinoma (UC of the bladder, a common cancer with frequent recurrences, requires lifelong surveillance. The UroVysion ™ test kit can increase the sensitivity of detection of UC especially in cases of residual/recurrent carcinoma after therapy. Subsets of lung adenocarcinomas are now commonly targeted by therapies based on molecular mutation results of epidermal growth factor receptor, KRAS or echinoderm microtubule-associated protein-like 4-anaplastic lymphoma kinase re-arrangements. The move toward standardization of reporting of cytology specimens commencing with cervical smears and more

EVOLUTIONARY FOUNDATIONS FOR MOLECULAR MEDICINE

Science.gov (United States)

Nesse, Randolph M.; Ganten, Detlev; Gregory, T. Ryan; Omenn, Gilbert S.

2015-01-01

Evolution has long provided a foundation for population genetics, but many major advances in evolutionary biology from the 20th century are only now being applied in molecular medicine. They include the distinction between proximate and evolutionary explanations, kin selection, evolutionary models for cooperation, and new strategies for tracing phylogenies and identifying signals of selection. Recent advances in genomics are further transforming evolutionary biology and creating yet more opportunities for progress at the interface of evolution with genetics, medicine, and public health. This article reviews 15 evolutionary principles and their applications in molecular medicine in hopes that readers will use them and others to speed the development of evolutionary molecular medicine. PMID:22544168

Synergetics of molecular systems

CERN Document Server

Lupichev, Lev N; Kadantsev, Vasiliy N

2014-01-01

Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences.Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural pro

Molecular confocal laser endomicroscopy

DEFF Research Database (Denmark)

Karstensen, John Gásdal; Klausen, Pia Helene; Saftoiu, Adrian

2014-01-01

While flexible endoscopy is essential for macroscopic evaluation, confocal laser endomicroscopy (CLE) has recently emerged as an endoscopic method enabling visualization at a cellular level. Two systems are currently available, one based on miniprobes that can be inserted via a conventional...... during on-going endoscopy), a novel world of molecular evaluation opens up. The method of molecular CLE could potentially be used for estimating the expression of important receptors in carcinomas, subsequently resulting in immediate individualization of treatment regimens, but also for improving...

RxnFinder: biochemical reaction search engines using molecular structures, molecular fragments and reaction similarity.

Science.gov (United States)

Hu, Qian-Nan; Deng, Zhe; Hu, Huanan; Cao, Dong-Sheng; Liang, Yi-Zeng

2011-09-01

Biochemical reactions play a key role to help sustain life and allow cells to grow. RxnFinder was developed to search biochemical reactions from KEGG reaction database using three search criteria: molecular structures, molecular fragments and reaction similarity. RxnFinder is helpful to get reference reactions for biosynthesis and xenobiotics metabolism. RxnFinder is freely available via: http://sdd.whu.edu.cn/rxnfinder. qnhu@whu.edu.cn.

Actin Nemaline Myopathy Mouse Reproduces Disease, Suggests Other Actin Disease Phenotypes and Provides Cautionary Note on Muscle Transgene Expression

Science.gov (United States)

Ravenscroft, Gianina; Jackaman, Connie; Sewry, Caroline A.; McNamara, Elyshia; Squire, Sarah E.; Potter, Allyson C.; Papadimitriou, John; Griffiths, Lisa M.; Bakker, Anthony J.; Davies, Kay E.; Laing, Nigel G.; Nowak, Kristen J.

2011-01-01

Mutations in the skeletal muscle α-actin gene (ACTA1) cause congenital myopathies including nemaline myopathy, actin aggregate myopathy and rod-core disease. The majority of patients with ACTA1 mutations have severe hypotonia and do not survive beyond the age of one. A transgenic mouse model was generated expressing an autosomal dominant mutant (D286G) of ACTA1 (identified in a severe nemaline myopathy patient) fused with EGFP. Nemaline bodies were observed in multiple skeletal muscles, with serial sections showing these correlated to aggregates of the mutant skeletal muscle α-actin-EGFP. Isolated extensor digitorum longus and soleus muscles were significantly weaker than wild-type (WT) muscle at 4 weeks of age, coinciding with the peak in structural lesions. These 4 week-old mice were ∼30% less active on voluntary running wheels than WT mice. The α-actin-EGFP protein clearly demonstrated that the transgene was expressed equally in all myosin heavy chain (MHC) fibre types during the early postnatal period, but subsequently became largely confined to MHCIIB fibres. Ringbinden fibres, internal nuclei and myofibrillar myopathy pathologies, not typical features in nemaline myopathy or patients with ACTA1 mutations, were frequently observed. Ringbinden were found in fast fibre predominant muscles of adult mice and were exclusively MHCIIB-positive fibres. Thus, this mouse model presents a reliable model for the investigation of the pathobiology of nemaline body formation and muscle weakness and for evaluation of potential therapeutic interventions. The occurrence of core-like regions, internal nuclei and ringbinden will allow analysis of the mechanisms underlying these lesions. The occurrence of ringbinden and features of myofibrillar myopathy in this mouse model of ACTA1 disease suggests that patients with these pathologies and no genetic explanation should be screened for ACTA1 mutations. PMID:22174871

Integrated multiscale modeling of molecular computing devices

International Nuclear Information System (INIS)

Cummings, Peter T; Leng Yongsheng

2005-01-01

Molecular electronics, in which single organic molecules are designed to perform the functions of transistors, diodes, switches and other circuit elements used in current siliconbased microelecronics, is drawing wide interest as a potential replacement technology for conventional silicon-based lithographically etched microelectronic devices. In addition to their nanoscopic scale, the additional advantage of molecular electronics devices compared to silicon-based lithographically etched devices is the promise of being able to produce them cheaply on an industrial scale using wet chemistry methods (i.e., self-assembly from solution). The design of molecular electronics devices, and the processes to make them on an industrial scale, will require a thorough theoretical understanding of the molecular and higher level processes involved. Hence, the development of modeling techniques for molecular electronics devices is a high priority from both a basic science point of view (to understand the experimental studies in this field) and from an applied nanotechnology (manufacturing) point of view. Modeling molecular electronics devices requires computational methods at all length scales - electronic structure methods for calculating electron transport through organic molecules bonded to inorganic surfaces, molecular simulation methods for determining the structure of self-assembled films of organic molecules on inorganic surfaces, mesoscale methods to understand and predict the formation of mesoscale patterns on surfaces (including interconnect architecture), and macroscopic scale methods (including finite element methods) for simulating the behavior of molecular electronic circuit elements in a larger integrated device. Here we describe a large Department of Energy project involving six universities and one national laboratory aimed at developing integrated multiscale methods for modeling molecular electronics devices. The project is funded equally by the Office of Basic

Laserlike Vibrational Instability in Rectifying Molecular Conductors

DEFF Research Database (Denmark)

Lu, Jing Tao; Hedegård, Per; Brandbyge, Mads

2011-01-01

We study the damping of molecular vibrations due to electron-hole pair excitations in donor-acceptor (D-A) type molecular rectifiers. At finite voltage additional nonequilibrium electron-hole pair excitations involving both electrodes become possible, and contribute to the stimulated emission....... We investigate the effect in realistic molecular rectifier structures using first-principles calculations....

Molecular Electronics of Self-Assembled Monolayers

DEFF Research Database (Denmark)

Wang, Xintai

This thesis deals withmolecular electronic investigations on self-assembledmonolayers. The thesis is divided into seven chapters, as outlined below.Chapter 1 is a general introduction of the history of molecular electronics and its current state.Chapter 2 is separated into three parts. Part I...... providesa brief introduction toself-assembledmonolayers(SAMs), includingits structure, formation, and its role in molecular electronic investigations. Part II is an introduction of different molecular functions, which are interesting for designing real devices. Part III is an introduction of a novel carbon...... material: graphene, and how such material can be incorporated intothe field of molecular electronics.Chapter 3 is a brief introduction of important instruments used in this thesis.Chapter 4, 5 and 6 describe the major experimental work in this thesis. Chapter 4 introduces two novel anchoring...

Molecular Dynamics Studies of Nanofluidic Devices

DEFF Research Database (Denmark)

Zambrano Rodriguez, Harvey Alexander

of such devices. Computational nanofluidics complements experimental studies by providing detailed spatial and temporal information of the nanosystem. In this thesis, we conduct molecular dynamics simulations to study basic nanoscale devices. We focus our studies on the understanding of transport mechanism...... to drive fluids and solids at the nanoscale. Specifically, we present the results of three different research projects. Throughout the first part of this thesis, we include a comprenhensive introduction to computational nanofluidics and to molecular simulations, and describe the molecular dynamics...... in opposite direction to the imposed thermal gradient also we measure higher velocities as higher thermal gradients are imposed. Secondly, we present an atomistic analysis of a molecular linear motor fabricated of coaxial carbon nanotubes and powered by thermal gradients. The MD simulation results indicate...

Synthesis, Characterization and Antimicrobial Activities of Some ...

African Journals Online (AJOL)

user

of metal ions with vitamin.111: Synthesis and infrared spectra of metal complexes with pyridoxamine and pyridoxine. Inorg. Chim. Acta, 46, 191-197. Gary, J and Adeyemo, A (1981) Interaction of vitamin B1 with Zn(II), Cd (II) and Hg(II) in. Deuterated Dimethyl Sulfoxide. Inorg. Chim. Acta, 55, 93-98. Gohzalez-vergara, E ...

Leading the Charge: Governors, Higher Education and Accountability

Science.gov (United States)

American Council of Trustees and Alumni, 2014

2014-01-01

With this new tool, ACTA [American Council of Trustees and Alumni] is working to expand its outreach to governors nationwide on behalf of higher education reform, focusing on key issues of quality, cost, and accountability. ACTA has worked with governors and education leaders from across the country, and that experience has proven that innovative…

Application of Newly Developed Rotational Sensor for Monitoring of Mining Induced Seismic Events in The Karvina region

Czech Academy of Sciences Publication Activity Database

Kaláb, Zdeněk; Knejzlík, Jaromír; Lednická, Markéta

2013-01-01

Roč. 10, č. 2 (2013), s. 197-205 ISSN 1214-9705 Institutional support: RVO:68145535 Keywords : rotational ground motion * rotational sensor * seismic monitoring Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 0.667, year: 2013 http://www.irsm.cas.cz/materialy/acta_content/2013_02/acta_170_09_Kalab_197-205.pdf

Structural analysis within the Rožná and Olší uranium deposits (Strážek Moldanubicum) for the estimation of deformation and stress conditions of underground gas storage

Czech Academy of Sciences Publication Activity Database

Ptáček, Jiří; Melichar, R.; Hájek, Antonín; Koníček, Petr; Souček, Kamil; Staš, Lubomír; Kříž, P.; Lazárek, J.

2013-01-01

Roč. 10, č. 2 (2013), s. 237-246 ISSN 1214-9705 Institutional support: RVO:68145535 Keywords : structural analysis * deformation * stress * underground gas storage Subject RIV: DH - Mining, incl. Coal Mining Impact factor: 0.667, year: 2013 http://www.irsm.cas.cz/materialy/acta_content/2013_02/acta_170_13_Ptacek_237-246.pdf

Nanobody: the "magic bullet" for molecular imaging?

Science.gov (United States)

Chakravarty, Rubel; Goel, Shreya; Cai, Weibo

2014-01-01

Molecular imaging involves the non-invasive investigation of biological processes in vivo at the cellular and molecular level, which can play diverse roles in better understanding and treatment of various diseases. Recently, single domain antigen-binding fragments known as 'nanobodies' were bioengineered and tested for molecular imaging applications. Small molecular size (~15 kDa) and suitable configuration of the complementarity determining regions (CDRs) of nanobodies offer many desirable features suitable for imaging applications, such as rapid targeting and fast blood clearance, high solubility, high stability, easy cloning, modular nature, and the capability of binding to cavities and difficult-to-access antigens. Using nanobody-based probes, several imaging techniques such as radionuclide-based, optical and ultrasound have been employed for visualization of target expression in various disease models. This review summarizes the recent developments in the use of nanobody-based probes for molecular imaging applications. The preclinical data reported to date are quite promising, and it is expected that nanobody-based molecular imaging agents will play an important role in the diagnosis and management of various diseases.

From supramolecular electrochemistry to molecular-level devices

Energy Technology Data Exchange (ETDEWEB)

Credi, Alberto; Ferrer Ribera, Belen; Venturi, Margherita

2004-09-15

Supramolecular (multi-component) systems can perform complex functions which result from the cooperation of actions performed by suitably selected molecular components. Looking at supramolecular systems, from the viewpoint of the functions, shows that the concept of macroscopic device can be extended to molecular level. Nature exploits very complex molecular-level devices to substain life, and, in the last twenty years, the development of supramolecular chemistry has allowed the construction of simple molecular-level devices, that are of interest not only for basic research, but also for the growth of nanoscience and nanotechnology. Molecular-level devices operate via electronic and/or nuclear rearrangements, and like macroscopic devices, they need energy to operate and signals to communicate with the operator. Electrochemistry can provide the answer to this dual requirement, since electrons/holes, besides supplying the energy needed to make a devices work, can also be useful to 'read' the state of the system and thus to control and monitor the operation of the device. In this article, some examples of molecular-level devices investigated in our laboratory will be reviewed.

From Molecular Biology to Biomedicine

International Nuclear Information System (INIS)

Salas, M.

2009-01-01

From Molecular Biology to Biomedicine. The well known molecular biologist Margarita Salas offered an informative conference at the CSN on progress in these areas since the discovery, more than half a century ago, of the structure of the molecule carrying genetic information, DNA, work that is having an enormous impact in areas such as biomedicine and foodstuff production. (Author)

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-07

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

Molecular Diagnosis of Tuberculosis.

Science.gov (United States)

Nurwidya, Fariz; Handayani, Diah; Burhan, Erlina; Yunus, Faisal

2018-01-01

Tuberculosis (TB) is one of the leading causes of adult death in the Asia-Pacific Region, including Indonesia. As an infectious disease caused by Mycobacterium tuberculosis (MTB), TB remains a major public health issue especially in developing nations due to the lack of adequate diagnostic testing facilities. Diagnosis of TB has entered an era of molecular detection that provides faster and more cost-effective methods to diagnose and confirm drug resistance in TB cases, meanwhile, diagnosis by conventional culture systems requires several weeks. New advances in the molecular detection of TB, including the faster and simpler nucleic acid amplification test (NAAT) and whole-genome sequencing (WGS), have resulted in a shorter time for diagnosis and, therefore, faster TB treatments. In this review, we explored the current findings on molecular diagnosis of TB and drug-resistant TB to see how this advancement could be integrated into public health systems in order to control TB.

Molecular symmetry and spectroscopy

CERN Document Server

Bunker, Philip; Jensen, Per

2006-01-01

The first edition, by P.R. Bunker, published in 1979, remains the sole textbook that explains the use of the molecular symmetry group in understanding high resolution molecular spectra. Since 1979 there has been considerable progress in the field and a second edition is required; the original author has been joined in its writing by Per Jensen. The Material of the first edition has been reorganized and much has been added. The molecular symmetry group is now introduced early on, and the explanation of how to determine nuclear spin statistical weights has been consolidated in one chapter, after groups, symmetry groups, character tables and the Hamiltonian have been introduced. A description of the symmetry in the three-dimensional rotation group K(spatial), irreducible spherical tensor operators, and vector coupling coefficients is now included. The chapters on energy levels and selection rules contain a great deal of material that was not in the first edition (much of it was undiscovered in 1979), concerning ...

Pathology informatics fellowship training: Focus on molecular pathology

Directory of Open Access Journals (Sweden)

Diana Mandelker

2014-01-01

Full Text Available Background: Pathology informatics is both emerging as a distinct subspecialty and simultaneously becoming deeply integrated within the breadth of pathology practice. As specialists, pathology informaticians need a broad skill set, including aptitude with information fundamentals, information systems, workflow and process, and governance and management. Currently, many of those seeking training in pathology informatics additionally choose training in a second subspecialty. Combining pathology informatics training with molecular pathology is a natural extension, as molecular pathology is a subspecialty with high potential for application of modern biomedical informatics techniques. Methods and Results: Pathology informatics and molecular pathology fellows and faculty evaluated the current fellowship program′s core curriculum topics and subtopics for relevance to molecular pathology. By focusing on the overlap between the two disciplines, a structured curriculum consisting of didactics, operational rotations, and research projects was developed for those fellows interested in both pathology informatics and molecular pathology. Conclusions: The scope of molecular diagnostics is expanding dramatically as technology advances and our understanding of disease extends to the genetic level. Here, we highlight many of the informatics challenges facing molecular pathology today, and outline specific informatics principles necessary for the training of future molecular pathologists.

Pathology informatics fellowship training: Focus on molecular pathology.

Science.gov (United States)

Mandelker, Diana; Lee, Roy E; Platt, Mia Y; Riedlinger, Gregory; Quinn, Andrew; Rao, Luigi K F; Klepeis, Veronica E; Mahowald, Michael; Lane, William J; Beckwith, Bruce A; Baron, Jason M; McClintock, David S; Kuo, Frank C; Lebo, Matthew S; Gilbertson, John R

2014-01-01

Pathology informatics is both emerging as a distinct subspecialty and simultaneously becoming deeply integrated within the breadth of pathology practice. As specialists, pathology informaticians need a broad skill set, including aptitude with information fundamentals, information systems, workflow and process, and governance and management. Currently, many of those seeking training in pathology informatics additionally choose training in a second subspecialty. Combining pathology informatics training with molecular pathology is a natural extension, as molecular pathology is a subspecialty with high potential for application of modern biomedical informatics techniques. Pathology informatics and molecular pathology fellows and faculty evaluated the current fellowship program's core curriculum topics and subtopics for relevance to molecular pathology. By focusing on the overlap between the two disciplines, a structured curriculum consisting of didactics, operational rotations, and research projects was developed for those fellows interested in both pathology informatics and molecular pathology. The scope of molecular diagnostics is expanding dramatically as technology advances and our understanding of disease extends to the genetic level. Here, we highlight many of the informatics challenges facing molecular pathology today, and outline specific informatics principles necessary for the training of future molecular pathologists.

Fulleropyrrolidine end-capped molecular wires for molecular electronics--synthesis, spectroscopic, electrochemical, and theoretical characterization

DEFF Research Database (Denmark)

Sørensen, Jakob Kryger; Fock, Jeppe; Pedersen, Anders Holmen

2011-01-01

In continuation of previous studies showing promising metal-molecule contact properties a variety of C(60) end-capped "molecular wires" for molecular electronics were prepared by variants of the Prato 1,3-dipolar cycloaddition reaction. Either benzene or fluorene was chosen as the central wire...... state. However, the fluorescence of C(60) was quenched by charge transfer from the wire to C(60). Quantum chemical calculations predict and explain the collapse of coherent electronic transmission through one of the fulleropyrrolidine-terminated molecular wires......., and synthetic protocols for derivatives terminated with one or two fullero[c]pyrrolidine "electrode anchoring" groups were developed. An aryl-substituted aziridine could in some cases be employed directly as the azomethine ylide precursor for the Prato reaction without the need of having an electron...

Advances in molecular vibrations and collision dynamics molecular clusters

CERN Document Server

Bacic, Zatko

1998-01-01

This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

Advancing the education in molecular diagnostics: the IFCC-Initiative "Clinical Molecular Biology Curriculum" (C-CMBC); a ten-year experience.

Science.gov (United States)

Lianidou, Evi; Ahmad-Nejad, Parviz; Ferreira-Gonzalez, Andrea; Izuhara, Kenji; Cremonesi, Laura; Schroeder, Maria-Eugenia; Richter, Karin; Ferrari, Maurizio; Neumaier, Michael

2014-09-25

Molecular techniques are becoming commonplace in the diagnostic laboratory. Their applications influence all major phases of laboratory medicine including predisposition/genetic risk, primary diagnosis, therapy stratification and prognosis. Readily available laboratory hardware and wetware (i.e. consumables and reagents) foster rapid dissemination to countries that are just establishing molecular testing programs. Appropriate skill levels extending beyond the technical procedure are required for analytical and diagnostic proficiency that is mandatory in molecular genetic testing. An international committee (C-CMBC) of the International Federation for Clinical Chemistry (IFCC) was established to disseminate skills in molecular genetic testing in member countries embarking on the respective techniques. We report the ten-year experience with different teaching and workshop formats for beginners in molecular diagnostics. Copyright © 2014 Elsevier B.V. All rights reserved.

Carbon Isotope Chemistry in Molecular Clouds

Science.gov (United States)

Robertson, Amy N.; Willacy, Karen

2012-01-01

Few details of carbon isotope chemistry are known, especially the chemical processes that occur in astronomical environments like molecular clouds. Observational evidence shows that the C-12/C-13 abundance ratios vary due to the location of the C-13 atom within the molecular structure. The different abundances are a result of the diverse formation pathways that can occur. Modeling can be used to explore the production pathways of carbon molecules in an effort to understand and explain the chemical evolution of molecular clouds.

Limiting assumptions in molecular modeling: electrostatics.

Science.gov (United States)

Marshall, Garland R

2013-02-01

Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.

Gas flow parameter determination by molecular beam method

International Nuclear Information System (INIS)

Zarvin, A.E.; Sharafutdinov, R.G.

1977-01-01

This paper describes a molecular-beam system intended for studying nonequilibrium processes in supersonic rarefied gas flows. The system represented is a small molecular beam source placed inside the low intensity wind tunnel of the Institute of Thermophysics, Siberian Branch of the USSR Academy of Sciences. The time-of-flight method is used for measuring molecular velocity distribution functions on molecular beam axis. (Auth.)

Molecular pathogenesis and mechanisms of thyroid cancer

Science.gov (United States)

Xing, Mingzhao

2013-01-01

Thyroid cancer is a common endocrine malignancy. There has been exciting progress in understanding its molecular pathogenesis in recent years, as best exemplified by the elucidation of the fundamental role of several major signalling pathways and related molecular derangements. Central to these mechanisms are the genetic and epigenetic alterations in these pathways, such as mutation, gene copy-number gain and aberrant gene methylation. Many of these molecular alterations represent novel diagnostic and prognostic molecular markers and therapeutic targets for thyroid cancer, which provide unprecedented opportunities for further research and clinical development of novel treatment strategies for this cancer. PMID:23429735

Molecular science for drug development and biomedicine.

Science.gov (United States)

Zhong, Wei-Zhu; Zhou, Shu-Feng

2014-11-04

With the avalanche of biological sequences generated in the postgenomic age, molecular science is facing an unprecedented challenge, i.e., how to timely utilize the huge amount of data to benefit human beings. Stimulated by such a challenge, a rapid development has taken place in molecular science, particularly in the areas associated with drug development and biomedicine, both experimental and theoretical. The current thematic issue was launched with the focus on the topic of "Molecular Science for Drug Development and Biomedicine", in hopes to further stimulate more useful techniques and findings from various approaches of molecular science for drug development and biomedicine.[...].

POLYANA-A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

Science.gov (United States)

Dimitroulis, Christos; Raptis, Theophanes; Raptis, Vasilios

2015-12-01

We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very easy to 'hack' the program so it can compute intermolecular radial distribution functions for groups of interaction sites rather than whole molecules.

A comprehensive study into the molecular methodology and molecular biology of methanogenic Archaea

DEFF Research Database (Denmark)

Lange, M.; Ahring, Birgitte Kiær

2001-01-01

Methanogens belong to the kingdom of Euryarchaeota in the domain of Archaea. The Archaea differ from Bacteria in many aspects important to molecular work. Among these are cell wall composition, their sensitivity to antibiotics, their translation and transcription machinery, and their very strict ...... procedures. Efficient genetic manipulation systems, including shuttle and integration vector systems, have appeared for mesophilic, but not for thermophilic species within the last few years and will have a major impact on future investigations of methanogenic molecular biology....

Agent-Based Modeling in Molecular Systems Biology.

Science.gov (United States)

Soheilypour, Mohammad; Mofrad, Mohammad R K

2018-06-08

Molecular systems orchestrating the biology of the cell typically involve a complex web of interactions among various components and span a vast range of spatial and temporal scales. Computational methods have advanced our understanding of the behavior of molecular systems by enabling us to test assumptions and hypotheses, explore the effect of different parameters on the outcome, and eventually guide experiments. While several different mathematical and computational methods are developed to study molecular systems at different spatiotemporal scales, there is still a need for methods that bridge the gap between spatially-detailed and computationally-efficient approaches. In this review, we summarize the capabilities of agent-based modeling (ABM) as an emerging molecular systems biology technique that provides researchers with a new tool in exploring the dynamics of molecular systems/pathways in health and disease. © 2018 WILEY Periodicals, Inc.

Aspectos moleculares da anemia falciforme Molecular aspects for sickle cell anemia

Directory of Open Access Journals (Sweden)

Gentil Claudino de Galiza Neto

2003-01-01

Full Text Available No presente artigo abordaram-se vários aspectos relacionados à natureza molecular da anemia falciforme, desordem hematológica de caráter hereditário que acomete expressivo número de indivíduos em várias regiões do mundo. As pesquisas realizadas em torno desta patologia da hemácia, ao longo de quase um século, a partir de 1910, cooperaram para a criação de um novo e importante segmento da ciência, denominado biologia molecular. A descoberta dos polimorfismos da mutação (GAT->GTG no gene que codifica a cadeia beta da hemoglobina, originando diferentes haplótipos da doença, permitiu um melhor e mais amplo conhecimento em torno da heterogeneidade clínica nos pacientes falcêmicos. Analisando a hemoglobina na sua estrutura normal e mutante, sua produção e evolução, pode-se ter um entendimento mais completo da fisiopatologia desta doença e da sua complexidade clínica.The present article dealt with various aspects related to molecular nature of sickle cell disease (SCD, a heritable hematology disorder that attacks a great number of people in different regions of the world. Researches done on red cell patology, in approximately half a century, starting since 1910, cooperated to gave origin a new branch of science called molecular biology. The discovery of mutation polymorphism (GAT -> GTC in the gene that codifies beta globin chain, give origin to different illness haplotypes, permitted a better and great knowledge about the clinic heterogeneity of the patients. Analysing hemoglobin in its normal and mutation structure as well as in its productions and evolution, one can have a complete understanding of the illness phisiopathology and its clinical complexity.

Molecular communications and nanonetworks from nature to practical systems

CERN Document Server

Atakan, Barış

2014-01-01

In this book, the concepts of molecular communications and nanonetworks are introduced. Throughout the book, the existing molecular communication paradigms are categorized into two main groups. The first group includes the Passive Molecular Communication (PMC) paradigms in which molecules freely diffuse to transfer information from a transmitter to a receiver. The second group includes the Active Molecular Communication (AMC) paradigms in which molecules are carried or guided by some mediators such as molecular motors, gap junction channels and bacteria. In the book, after briefly discussing why molecular communication is needed for the sophisticated nano and biotechnology applications, the existing molecular communication systems are first presented. Then, the principles of diffusion phenomena and molecular reception with absorbers and the ligand-receptor binding mechanism are introduced. Based on these principles, the communication theories and techniques are given for the PMC. Then, the physical dynamics o...

Molecular Imprinting of Macromolecules for Sensor Applications.

Science.gov (United States)

Saylan, Yeşeren; Yilmaz, Fatma; Özgür, Erdoğan; Derazshamshir, Ali; Yavuz, Handan; Denizli, Adil

2017-04-19

Molecular recognition has an important role in numerous living systems. One of the most important molecular recognition methods is molecular imprinting, which allows host compounds to recognize and detect several molecules rapidly, sensitively and selectively. Compared to natural systems, molecular imprinting methods have some important features such as low cost, robustness, high recognition ability and long term durability which allows molecularly imprinted polymers to be used in various biotechnological applications, such as chromatography, drug delivery, nanotechnology, and sensor technology. Sensors are important tools because of their ability to figure out a potentially large number of analytical difficulties in various areas with different macromolecular targets. Proteins, enzymes, nucleic acids, antibodies, viruses and cells are defined as macromolecules that have wide range of functions are very important. Thus, macromolecules detection has gained great attention in concerning the improvement in most of the studies. The applications of macromolecule imprinted sensors will have a spacious exploration according to the low cost, high specificity and stability. In this review, macromolecules for molecularly imprinted sensor applications are structured according to the definition of molecular imprinting methods, developments in macromolecular imprinting methods, macromolecular imprinted sensors, and conclusions and future perspectives. This chapter follows the latter strategies and focuses on the applications of macromolecular imprinted sensors. This allows discussion on how sensor strategy is brought to solve the macromolecules imprinting.

Light and Redox Switchable Molecular Components for Molecular Electronics

NARCIS (Netherlands)

Browne, Wesley R.; Feringa, Bernard

2010-01-01

The field of molecular and organic electronics has seen rapid progress in recent years, developing from concept and design to actual demonstration devices in which both single molecules and self-assembled monolayers are employed as light-responsive components. Research in this field has seen

Advanced molecular devices based on light-driven molecular motors

NARCIS (Netherlands)

Chen, Jiawen

2015-01-01

Nature has provided a large collection of molecular machines and devices that are among the most amazing nanostructures on this planet. These machines are able to operate complex biological processes which are of great importance in our organisms. Inspired by these natural devices, artificial

Molecular photoionization dynamics

International Nuclear Information System (INIS)

Dehmer, J.L.

1982-01-01

This program seeks to develop both physical insight and quantitative characterization of molecular photoionization processes. Progress is briefly described, and some publications resulting from the research are listed