A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
Хорошо регулируемый метод на основе электростатического потенциала с ограничением зарядов для вывода атомных зарядов: модель RESP
1993-10-01
SCID: 54.1/xq3dkb3m
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ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTA well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelChristopher I. Bayly, Piotr Cieplak, Wendy Cornell, and Peter A. KollmanCite this: J. Phys. Chem. 1993, 97, 40, 10269–10280Publication Date (Print):October 1, 1993Publication History Published online1 May 2002Published inissue 1 October 1993https://pubs.acs.org/doi/10.1021/j100142a004https://doi.org/10.1021/j100142a004research-articleACS PublicationsRequest reuse permissionsArticle Views12411Altmetric-Citations6126LEARN 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 options Get e-Alerts
Key Findings
1
Charge restraints improve stability and physical reasonableness of derived atomic charges compared to unrestrained ESP fits.
2
Introduces the RESP model: an electrostatic potential-based method that derives atomic charges using charge restraints to produce well-behaved charges.
3
RESP yields atomic charges suitable for use in molecular simulations by addressing ill-conditioning and overfitting in ESP-derived charges.
4
The method provides a systematic procedure for obtaining transferable and chemically sensible partial charges from quantum electrostatic potentials.
Research Object
RESP (restrained electrostatic potential) method for deriving atomic charges
Research Subject
Well-behaved electrostatic-potential-based charge derivation using charge restraints to produce stable and chemically reasonable atomic partial charges
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1993-10-01
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