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Cited by 1,220

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

Roos, Katarina, Wu, Chuanjie, Damm, Wolfgang, Reboul, Mark, Stevenson, James M., Lu, Chao, Dahlgren, Markus K., Mondal, Sayan, Chen, Wei, Wang, Lingle, Abel, Robert, Friesner, Richard A., Harder, Edward D.·2019·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.8b01026
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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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Cites

Research works printed but not linked: 53

  1. 10.1063/1.1740409 · DOI
  2. 10.1021/cr00023a004 · DOI · Paper page
  3. 10.1016/j.sbi.2015.12.002 · DOI
  4. 10.1021/ct500161f · DOI
  5. 10.1021/acs.accounts.7b00083 · DOI · Paper page
  6. 10.1016/j.sbi.2016.10.007 · DOI
  7. 10.1021/acs.jcim.6b00220 · DOI
  8. 10.1002/cmdc.201500333 · DOI
  9. 10.1016/j.bmc.2016.07.039 · DOI
  10. 10.1021/acsomega.6b00086 · DOI
  11. Hünenberger P. H., 1997, Computer Simulation of Biomolecular Systems, 3, 3, 10.1007/978-94-017-1120-3_1 · DOI
  12. Darden T. A., 2001, Computational Biochemistry and Biophysics
  13. 10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P · DOI
  14. 10.1002/jcc.20035 · DOI · Paper page
  15. 10.1002/jcc.21367 · DOI
  16. 10.1021/acs.jctc.8b00640 · DOI
  17. 10.1021/acs.jctc.5b00864 · DOI
  18. 10.1021/ci400374z · DOI
  19. 10.1007/BF00117280 · DOI · Paper page
  20. 10.1021/ct300203w · DOI · Paper page
  21. 10.1021/jm060763i · DOI · Paper page
  22. 10.1021/j100570a003 · DOI
  23. 10.1021/jm801513z · DOI · Paper page
  24. 10.1021/ja984106u · DOI
  25. Mobley D. L., 2013, Experimental and Calculated Small Molecule Hydration Free Energies
  26. Stephens T. W., 2011, Open Thermodyn. J., 5, 104, 10.2174/1874396X01105010104 · DOI
  27. 10.1016/j.fluid.2009.04.012 · DOI
  28. 10.1021/js990008a · DOI
  29. 10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P · DOI
  30. 10.1021/ct4003702 · DOI
  31. 10.1021/ct400781b · DOI · Paper page
  32. 10.1016/j.bmc.2009.10.024 · DOI
  33. 10.1016/j.bmc.2009.10.023 · DOI
  34. 10.1016/j.ejmech.2008.12.025 · DOI
  35. 10.1021/jm060870c · DOI
  36. 10.1016/j.bmcl.2010.06.112 · DOI
  37. 10.1021/acs.jctc.5b00214 · DOI
  38. 10.1016/j.bmcl.2012.01.079 · DOI
  39. 10.1016/j.bmcl.2012.02.013 · DOI
  40. 10.1021/jm0311442 · DOI
  41. 10.1021/jm060199b · DOI
  42. 10.1021/jm301448p · DOI · Paper page
  43. 10.1021/jm101423y · DOI
  44. 10.1021/jm0702478 · DOI
  45. 10.1016/j.jmb.2009.04.051 · DOI
  46. 10.1016/j.ejmech.2013.03.070 · DOI
  47. 10.1021/jm400266t · DOI
  48. 10.1016/j.bmcl.2005.09.064 · DOI
  49. 10.1016/j.bmcl.2006.08.053 · DOI
  50. 10.1021/jm300025r · DOI
  51. 10.1016/j.bmcl.2010.10.105 · DOI
  52. 10.1021/jm061247v · DOI
  53. 10.1021/ml200249h · DOI

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Metadata

Authors
Roos, K., Wu, C., Damm, W., Reboul, M., Stevenson, J. M., Lu, C., Dahlgren, M. K., Mondal, S., Chen, W., Wang, L., Abel, R., Friesner, R. A., & Harder, E. D.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2019-02-15
Volume
15
Issue
3
Pages
1863-1874
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/acs.jctc.8b01026
OpenAlex
W2912818999
Cited by
1,220
References
1
FWCI
85.94
Type
journal article
Language
en
Open access
closed
Licence
Funders
Vetenskapsr?det

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.