ADVERTISEMENT RETURN TO ISSUEEditorialNEXTConfronting Racism in Chemistry JournalsCynthia J. BurrowsCynthia J. BurrowsMore by Cynthia J. Burrowshttp://orcid.org/0000-0001-7253-8529, Jiaxing HuangJiaxing HuangMore by Jiaxing Huanghttp://orcid.org/0000-0001-9176-8901, Shu WangShu WangMore by Shu Wanghttp://orcid.org/0000-0001-8781-2535, Hyun Jae KimHyun Jae KimMore by Hyun Jae Kimhttp://orcid.org/0000-0002-6879-9256, Gerald J. MeyerGerald J. MeyerMore by Gerald J. Meyerhttp://orcid.org/0000-0002-4227-6393, Kirk SchanzeKirk SchanzeMore by Kirk Schanzehttp://orcid.org/0000-0003-3342-4080, T. Randall LeeT. Randall LeeMore by T. Randall Leehttp://orcid.org/0000-0001-9584-8861, Jodie L. LutkenhausJodie L. LutkenhausMore by Jodie L. Lutkenhaushttp://orcid.org/0000-0002-2613-6016, David KaplanDavid KaplanMore by David Kaplanhttp://orcid.org/0000-0002-9245-7774, Christopher JonesChristopher JonesMore by Christopher Joneshttp://orcid.org/0000-0003-3255-5791, Carolyn BertozziCarolyn BertozziMore by Carolyn Bertozzihttp://orcid.org/0000-0003-4482-2754, Laura KiesslingLaura KiesslingMore by Laura Kiesslinghttp://orcid.org/0000-0001-6829-1500, Mary Beth MulcahyMary Beth MulcahyMore by Mary Beth Mulcahyhttp://orcid.org/0000-0002-3060-9189, Craig W. LindsleyCraig W. LindsleyMore by Craig W. Lindsleyhttp://orcid.org/0000-0003-0168-1445, M. G. FinnM. G. FinnMore by M. G. Finnhttp://orcid.org/0000-0001-8247-3108, Joel D. BlumJoel D. BlumMore by Joel D. 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Odomhttp://orcid.org/0000-0002-8490-292X, Erick CarreiraErick CarreiraMore by Erick Carreirahttp://orcid.org/0000-0003-1472-490X, Kai RossenKai RossenMore by Kai Rossenhttp://orcid.org/0000-0002-3857-0004, Paul ChirikPaul ChirikMore by Paul Chirikhttp://orcid.org/0000-0001-8473-2898, Scott J. MillerScott J. MillerMore by Scott J. Millerhttp://orcid.org/0000-0001-7817-1318, Joan-Emma SheaJoan-Emma SheaMore by Joan-Emma Sheahttp://orcid.org/0000-0002-9801-9273, Anne McCoyAnne McCoyMore by Anne McCoyhttp://orcid.org/0000-0001-6851-6634, Martin ZanniMartin ZanniMore by Martin Zannihttp://orcid.org/0000-0001-7191-9768, Gregory HartlandGregory HartlandMore by Gregory Hartlandhttp://orcid.org/0000-0002-8650-6891, Gregory ScholesGregory ScholesMore by Gregory Scholeshttp://orcid.org/0000-0003-3336-7960, Joseph A. LooJoseph A. LooMore by Joseph A. Loohttp://orcid.org/0000-0001-9989-1437, James MilneJames MilneMore by James Milnehttp://orcid.org/0000-0002-2119-2377, Sarah B. TegenSarah B. TegenMore by Sarah B. Tegenhttp://orcid.org/0000-0001-8618-2666, Daniel T. KulpDaniel T. KulpMore by Daniel T. Kulphttp://orcid.org/0000-0003-1147-2196, and Julia LaskinJulia LaskinMore by Julia Laskinhttp://orcid.org/0000-0002-4533-9644Cite this: Environ. Sci. Technol. Lett. 2020, 7, 7, 447–449Publication Date (Web):June 19, 2020Publication History Received16 June 2020Accepted16 June 2020Published online19 June 2020Published inissue 14 July 2020https://pubs.acs.org/doi/10.1021/acs.estlett.0c00476https://doi.org/10.1021/acs.estlett.0c00476editorialACS PublicationsCopyright © 2020 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views803Altmetric-Citations-LEARN 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 PDF (2 MB) Get e-AlertscloseSUBJECTS:Computational chemistry,Interfaces,Materials,Mathematical methods Get e-Alerts
Computational studies of carbenium ions relevant to sterol biosynthesis via lanosterol synthase were undertaken to determine fundamental energetics underlying cyclization steps. Ab initio B3LYP/6-31G*//B3LYP/6-31G* calculations were performed for the addition of 2-methyl-2-propyl cation and 2-methylpropene to represent a tertiary cation → tertiary cation cyclization. Solvent effects were included by Monte Carlo (MC) simulations in methylene chloride, methanol, and THF. The picture that emerges for a cation−olefin cyclization is one of barrierless collapse at short distance, while desolvation and conformational barriers are expected for initial separations beyond ca. 5 Å. Thus, the cyclization that forms the sterol B ring likely proceeds in barrierless concert with A-ring formation in the preorganized environment of a cyclase enzyme. However, C-ring formation appears to involve a tertiary → secondary cation rearrangement. This was modeled by ab initio and MC calculations for the interconversion of the C11 cations, 9 and 10. The 12 kcal/mol higher energy for the secondary ion is only reduced to ca. 10 kcal/mol by solvation. Though this is consistent with initial formation of the tertiary ion, force-field calculations on the full protosteryl cations show that the equilibrium between the isomeric ions can be readily shifted by selective placement of nucleophilic groups from the protein backbone or side chains including the indole ring of tryptophans.
This book addresses current topics in computerized simulation of chemical and biomolecular systems. Included are free energy simulations; molecular dynamics simulations; properties of crystal hydrates, such as proteins and nucleic acids; reactions of DNA; and biological micromolecules simulations.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTOptimized intermolecular potential functions for amides and peptides. Hydration of amidesWilliam L. Jorgensen and Carol J. SwensonCite this: J. Am. Chem. Soc. 1985, 107, 6, 1489–1496Publication Date (Print):March 1, 1985Publication History Published online1 May 2002Published inissue 1 March 1985https://pubs.acs.org/doi/10.1021/ja00292a007https://doi.org/10.1021/ja00292a007research-articleACS PublicationsRequest reuse permissionsArticle Views737Altmetric-Citations200LEARN 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 ISSUEPREVArticleNEXTComputer-Assisted Mechanistic Evaluation of Organic Reactions. 24. Carbene ChemistryHarold E. Helson and William L. JorgensenCite this: J. Org. Chem. 1994, 59, 14, 3841–3856Publication Date (Print):July 1, 1994Publication History Published online1 May 2002Published inissue 1 July 1994https://pubs.acs.org/doi/10.1021/jo00093a017https://doi.org/10.1021/jo00093a017research-articleACS PublicationsRequest reuse permissionsArticle Views293Altmetric-Citations16LEARN 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
No abstract is provided for this article.
A simple intermolecular potential function has been devised to yield good thermodynamic and structural results for liquid acetonitrile The function was tested in Monte Carlo statistical mechanics simulations for the liquid at temperatures of 25°C and 70°C at 1 atm. The average errors in the computed densities and heats of vaporization are 1–2 per cent. The structural results are presented by means of radial distribution functions and dipole-dipole correlation functions, and compared with prior findings. In addition, the importance of the electrostatic interactions in determining the liquid's structure is illustrated by the results of a simulation at 25°C with the partial charges set to zero.
No abstract is provided for this article.
Monte Carlo (MC)-extended linear response (ELR) calculations have been used for prediction of binding affinities of celecoxib analogues with the COX-2 enzyme. Three physically motivated descriptors from the MC simulations were used in a regression equation to fit 45 experimental activities with r 2=0.71 and q 2=0.68. The ELR approach provides a promising screen for optimization of enzyme inhibitors.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAb initio and Monte Carlo calculations for a nucleophilic addition reaction in the gas phase and in aqueous solutionJeffry D. Madura and William L. JorgensenCite this: J. Am. Chem. Soc. 1986, 108, 10, 2517–2527Publication Date (Print):May 1, 1986Publication History Published online1 May 2002Published inissue 1 May 1986https://pubs.acs.org/doi/10.1021/ja00270a005https://doi.org/10.1021/ja00270a005research-articleACS PublicationsRequest reuse permissionsArticle Views495Altmetric-Citations167LEARN 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
Modeling of host–guest complexes of cyclobis(paraquat-p-phenylene) with benzidine, biphenol, 1,4-diaminobenzene, and benzohydroquinone in the gas-phase and in liquid CH3CN solution with molecular mechanics and Monte Carlo statistical mechanics has been performed. The complexes are important structural elements for a wide variety of self-assembling rotaxanes and catenanes with prospective use in nanoscale devices. However, their highly charged nature presents potential challenges for accurate modeling. In particular, the need for explicit polarization has been considered through computation of association energies using an all-atom force field with and without non-additive electrostatic polarization terms. The effect of including PF6– counterions has also been addressed. Polarization generally strengthens the gas-phase interactions, but has modest effects on the structures of the complexes and on the relative free energies of binding in solution, which are in reasonable agreement with experimental data.
