uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics. Columbia Univ, Dept Chem, 3000 Broadway, New York, NY 10027 USA.ORCID iD: 0000-0002-4492-0832
Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA.
Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA.
Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA.
Show others and affiliations
2019 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 15, no 3, p. 1863-1874Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2019. Vol. 15, no 3, p. 1863-1874
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-381094DOI: 10.1021/acs.jctc.8b01026ISI: 000461533000032PubMedID: 30768902OAI: oai:DiVA.org:uu-381094DiVA, id: diva2:1305111
Funder
Swedish Research Council
Note

De 2 första författarna delar förstaförfattarskapet.

Available from: 2019-04-15 Created: 2019-04-15 Last updated: 2019-09-27Bibliographically approved

Open Access in DiVA

The full text will be freely available from 2020-02-15 00:00
Available from 2020-02-15 00:00

Other links

Publisher's full textPubMed

Authority records BETA

Roos, Katarina

Search in DiVA

By author/editor
Roos, Katarina
By organisation
Computational Biology and Bioinformatics
In the same journal
Journal of Chemical Theory and Computation
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 39 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf