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August 1, 1990Journal of the American Chemical Society3,670 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

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WSW. Clark StillATAnna TempczykRHRonald C. Hawley

Key Points

  • Develop a fast, semianalytical continuum solvation model suitable for conformational energy calculations and molecular dynamics simulations.
  • Formulated a Generalized Born dielectric continuum approximation paired with solvent-accessible surface area terms to calculate aqueous solvation energies.
  • Derived analytical energy gradients to support molecular mechanics minimization and molecular dynamics trajectory calculations without explicit solvent molecules.
  • Established a computationally efficient method for estimating electrostatic and nonpolar solvation free energies in macromolecular systems.
  • Provided smooth, analytical first derivatives that enable continuous potential energy evaluations during conformational searching and dynamical simulations.

Abstract

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSemianalytical treatment of solvation for molecular mechanics and dynamicsW. Clark Still, Anna Tempczyk, Ronald C. Hawley, and Thomas HendricksonCite this: J. Am. Chem. Soc. 1990, 112, 16, 6127–6129Publication Date (Print):August 1, 1990Publication History Published online1 May 2002Published inissue 1 August 1990https://pubs.acs.org/doi/10.1021/ja00172a038https://doi.org/10.1021/ja00172a038research-articleACS PublicationsRequest reuse permissionsArticle Views4856Altmetric-Citations3186LEARN 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

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Cite This Study

Still et al. (1990) studied this question.

synapsesocial.com/papers/69fc0877894905ad9ba3c5a6https://doi.org/10.1021/ja00172a038
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