749 publications from this institution
Zur Untersuchung ihrer Photoelektronenspektren werden nach bekannten Methoden aus dem Dimethyldimethylen‐cyclobutcn (I) das Dimere (II) und sein Umlagerungsprodukt (III) hergestellt.
Molecular dynamics simulations of barnase have been conducted both in water and in 8 M urea solution for 500 ps at 25 °C and for 2000 ps at 85 °C. The final structure of the aqueous simulation at room temperature matches closely the structure obtained by NMR and the experimentally observed protections from isotopic exchange. The comparison of the structures generated by the aqueous simulation at 85 °C reveals a trajectory composed of groups of geometrically related structures separated by narrow regions of rapid change in structure. The first of these regions displays changes in backbone rmsd to the crystal structure and solvent-accessible area suggestive of a transition state, while the properties observed during the final 300 ps of the simulation are consistent with a stable intermediate. These assignments were confirmed by calculation of the “progress along the reaction coordinate” φ-values using an empirical equation based on a linear response method. The pathway of unfolding defined in this fashion agrees well with the experimental results of site-directed mutagenesis in terms of secondary structure content of the transition state and the intermediate and reproduces the relative stability of the different elements of secondary structure. The results of the simulations in urea suggest a mechanism at the molecular level for its well-known enhancement of the denaturation of proteins. The analysis of radial distribution functions shows that the first solvation shell of the protein is enriched in urea relative to the bulk solvent. The displacement of water molecules allows greater exposure of hydrophobic side chains, as witnessed particularly in the analysis of solvent-accessible surface areas at the higher temperature. Almost all urea molecules in the first shell form at least one hydrogen bond with the protein. They provide a more favorable environment for accommodation of the remaining water molecules, and they facilitate the separation of secondary structure elements by acting as a bridge between groups previously forming intraprotein hydrogen bonds.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructures and properties of organic liquids: n-butane and 1,2-dichloroethane and their conformation equilibriumsWilliam L. Jorgensen, Robert C. Binning Jr., and Bernard BigotCite this: J. Am. Chem. Soc. 1981, 103, 15, 4393–4399Publication Date (Print):July 1, 1981Publication History Published online1 May 2002Published inissue 1 July 1981https://pubs.acs.org/doi/10.1021/ja00405a018https://doi.org/10.1021/ja00405a018research-articleACS PublicationsRequest reuse permissionsArticle Views605Altmetric-Citations84LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Since 1979 the city of Boulder, Colorado, has been involved in upgrading the city's street maintenance program. This work has involved improving staff maintenance procedures and identifying maintenance activities that, from a cost-effectiveness standpoint, can be contracted instead of completed inhouse. Based on a specific cost, skill, and equipment capability analysis, it was decided by the city that some maintenance activities would be done in-house, and a portion of other maintenance tasks would be done in-house and other portions for tasks such as snowplowing, permanent asphalt patching, and median mowing and maintenance would be contracted. There was also a decision to contract certain maintenance tasks, such as major street repair and street overlays, with no work on the task being done in-house. The program that was developed has resulted in a 35 percent reduction in permanent staff, from 27 to 19. Approximately 30 percent of the maintenance budget is now spent on contract maintenance. This maintenance process has enabled the city to improve its overall management of maintenance. In the past personnel, equipment, and material were usually used to do catchup, short-term repair work. Now maintenance is systematic, and more of the budget is spent on permanent repairs instead of on patching.
ADVERTISEMENT RETURN TO ISSUEPerspectiveNEXTPerspective on Free-Energy Perturbation Calculations for Chemical EquilibriaWilliam L. Jorgensen* and Laura L. ThomasView Author Information Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107* Corresponding author e-mail: [email protected]Cite this: J. Chem. Theory Comput. 2008, 4, 6, 869–876Publication Date (Web):May 9, 2008Publication History Received8 January 2008Published online9 May 2008Published inissue 1 June 2008https://pubs.acs.org/doi/10.1021/ct800011mhttps://doi.org/10.1021/ct800011mreview-articleACS PublicationsCopyright © 2008 American Chemical SocietyRequest reuse permissionsArticle Views3672Altmetric-Citations270LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Aromatic compounds,Chemical calculations,Computer simulations,Electron correlation,Free energy Get e-Alerts
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComputer-assisted synthetic analysis. Synthetic strategies based on appendages and the use of reconnective transformsE. J. Corey and William L. JorgensenCite this: J. Am. Chem. Soc. 1976, 98, 1, 189–203Publication Date (Print):January 1, 1976Publication History Published online1 May 2002Published inissue 1 January 1976https://pubs.acs.org/doi/10.1021/ja00417a030https://doi.org/10.1021/ja00417a030research-articleACS PublicationsRequest reuse permissionsArticle Views378Altmetric-Citations35LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructure and binding for Rebek's diacid in chloroform. A demure host for pyrazineWilliam L. Jorgensen, Stephane Boudon, and Toan B. NguyenCite this: J. Am. Chem. Soc. 1989, 111, 2, 755–757Publication Date (Print):January 1, 1989Publication History Published online1 May 2002Published inissue 1 January 1989https://pubs.acs.org/doi/10.1021/ja00184a067https://doi.org/10.1021/ja00184a067research-articleACS PublicationsRequest reuse permissionsArticle Views203Altmetric-Citations28LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-AlertscloseSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts
A comparison study has been carried out to test the relative efficiency of Metropolis Monte Carlo and molecular dynamics simulations for conformational sampling. The test case that has been examined is liquid hexane. OPLS potential functions have been used with sampling of external motions and internal angle bending and torsions. The BOSS 3.6 and AMBER 4.0 programs were used to perform the internal-coordinate Monte Carlo and Cartesian molecular dynamics simulations, respectively, for samples of 267 molecules in the NPT ensemble at 25 °C and 1 atm with periodic boundary conditions. The initial configurations of the system were equilibrated with the hexane molecules in the all trans configuration. The major findings are (1) the Monte Carlo and molecular dynamics results for thermodynamic properties and conformer populations are in accord, (2) the conformer populations reach equilibrium in ca. 107 Monte Carlo configurations or 100 ps of molecular dynamics, and (3) the molecular dynamics calculations require 1.6−3.8 times more computer time to achieve the same level of convergence as the Monte Carlo simulations. The viability of internal-coordinate Monte Carlo methodology contrasts with earlier notions on the inefficiency of Cartesian Monte Carlo methods. Monte Carlo sampling in related contexts such as for side-chain torsional motion in proteins appears promising.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructures and properties of organic liquids: n-alkyl ethers and their conformational equilibriumsWilliam L. Jorgensen and Mustafa IbrahimCite this: J. Am. Chem. Soc. 1981, 103, 14, 3976–3985Publication Date (Print):July 1, 1981Publication History Published online1 May 2002Published inissue 1 July 1981https://pubs.acs.org/doi/10.1021/ja00404a003https://doi.org/10.1021/ja00404a003research-articleACS PublicationsRequest reuse permissionsArticle Views353Altmetric-Citations50LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTVariational transition state for the reaction of Cl2C: with ethylene and the thermodynamics of carbene additionsJames F. Blake, Scott G. Wierschke, and William L. JorgensenCite this: J. Am. Chem. Soc. 1989, 111, 5, 1919–1920Publication Date (Print):March 1, 1989Publication History Published online1 May 2002Published inissue 1 March 1989https://pubs.acs.org/doi/10.1021/ja00187a078https://doi.org/10.1021/ja00187a078research-articleACS PublicationsRequest reuse permissionsArticle Views136Altmetric-Citations61LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-AlertscloseSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAdditions and Corrections - Deriving Intermolecular Potential Functions for the Water Dimer from Ab Initio CalculationsWilliam JorgensenCite this: J. Am. Chem. Soc. 1980, 102, 25, 7619Publication Date (Print):December 1, 1980Publication History Published online20 February 2004Published inissue 1 December 1980https://pubs.acs.org/doi/10.1021/ja00545a608https://doi.org/10.1021/ja00545a608research-articleACS PublicationsRequest reuse permissionsArticle Views39Altmetric-Citations2LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
The international conference series on Advances in Steel Structures was initiated in 1996, under the auspices of the Hong Kong Polytechnic University, which remained very active in fostering its continuation - joined, a few years later, by the Hong Kong Institute of Steel Construction. The eighth conference of the series, ICASS’2015, took place in Lisbon, Portugal on July 21-24, 2015 - the venue was Instituto Superior Técnico from the University of Lisbon. It was the first conference of the series to take place outside of Asia. Indeed, the first, second, third and sixth conferences were held in Hong Kong, the fourth in Shanghai, the fifth in Singapore and the seventh in Nanjing. As its predecessors, ICASS’2015 aimed at providing a forum for the discussion and dissemination, by both researchers and designers, of the most recent theoretical, numerical and experimental advances in the analysis, behaviour, design and construction of steel, aluminium and composite steel-concrete structures.
