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Search: WFRF:(Reboul Mark)

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  • Roos, Katarina, et al. (author)
  • OPLS3e : Extending Force Field Coverage for Drug-Like Small Molecules
  • 2019
  • In: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 15:3, s. 1863-1874
  • Journal article (peer-reviewed)abstract
    • 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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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Chen, Wei (1)
Dahlgren, Markus K (1)
Roos, Katarina (1)
Wu, Chuanjie (1)
Damm, Wolfgang (1)
Reboul, Mark (1)
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Stevenson, James M. (1)
Lu, Chao (1)
Mondal, Sayan (1)
Wang, Lingle (1)
Abel, Robert (1)
Friesner, Richard A. (1)
Harder, Edward D. (1)
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University
Uppsala University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2019 (1)

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