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March 1, 1988Journal of the American Chemical Society5,076 citations

The OPLS optimized potentials for liquid simulations potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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WJWilliam L. JorgensenJTJulian Tirado‐Rives

Key Points

  • Develop and validate OPLS (optimized potentials for liquid simulations) force field parameters for peptide and protein structural calculations.
  • Derived OPLS nonbonded parameters alongside bonded parameters for amino acid residues.
  • Performed full-crystal energy minimizations on crystal structures of cyclic peptides.
  • Applied the potential functions to energy minimizations of the small plant protein crambin.
  • Energy minimizations of cyclic peptide crystals accurately reproduced experimental crystal geometries and packing configurations.
  • Energy minimization of crambin retained low root-mean-square deviations relative to experimental high-resolution crystal structures.

Abstract

ADVERTISEMENT RETURN TO ISSUEPREVarticleNEXTThe OPLS optimized potentials for liquid simulations potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambinWilliam L. Jorgensen and Julian Tirado-RivesCite this: J. Am. Chem. Soc. 1988, 110, 6, 1657–1666Publication Date (Print):March 1, 1988Publication History Published online1 March 1988Published inissue 1 March 1988https://pubs.acs.org/doi/10.1021/ja00214a001https://doi.org/10.1021/ja00214a001research-articleACS PublicationsCopyright © 1988 American Chemical SocietyRequest reuse permissionsArticle Views15043Altmetric-Citations4056LEARN 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

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Cite This Study

Jorgensen et al. (1988) studied this question.

synapsesocial.com/papers/69dd60af0644c7b49d40d415https://doi.org/10.1021/ja00214a001
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