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  • Roos, KatarinaUppsala universitet,Beräkningsbiologi och bioinformatik,Columbia Univ, Dept Chem, 3000 Broadway, New York, NY 10027 USA (author)

OPLS3e : Extending Force Field Coverage for Drug-Like Small Molecules

  • Article/chapterEnglish2019

Publisher, publication year, extent ...

  • 2019-02-15
  • American Chemical Society (ACS),2019
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:uu-381094
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-381094URI
  • https://doi.org/10.1021/acs.jctc.8b01026DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • De 2 första författarna delar förstaförfattarskapet.
  • Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further extends its coverage of medicinally relevant chemical space by addressing limitations in chemotype transferability. OPLS3e accomplishes this by incorporating new parameter types that recognize moieties with greater chemical specificity and integrating an on-the-fly parametrization approach to the assignment of partial charges. As a consequence, OPLS3e leads to greater accuracy against performance benchmarks that assess small molecule conformational propensities, solvation, and protein-ligand binding.

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Added entries (persons, corporate bodies, meetings, titles ...)

  • Wu, ChuanjieSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Damm, WolfgangSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Reboul, MarkSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Stevenson, James M.Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Lu, ChaoSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Dahlgren, Markus K.Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Mondal, SayanSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Chen, WeiSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Wang, LingleSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Abel, RobertSchrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Friesner, Richard A.Columbia Univ, Dept Chem, 3000 Broadway, New York, NY 10027 USA (author)
  • Harder, Edward D.Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA (author)
  • Uppsala universitetBeräkningsbiologi och bioinformatik (creator_code:org_t)

Related titles

  • In:Journal of Chemical Theory and Computation: American Chemical Society (ACS)15:3, s. 1863-18741549-96181549-9626

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