Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules
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- Dario Vassetti
- Department of Chemistry, University of Florence, Via Lastruccia n. 3, Sesto Fiorentino, I-50019 Italy
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- Marco Pagliai
- Department of Chemistry, University of Florence, Via Lastruccia n. 3, Sesto Fiorentino, I-50019 Italy
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- Piero Procacci
- Department of Chemistry, University of Florence, Via Lastruccia n. 3, Sesto Fiorentino, I-50019 Italy
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収録刊行物
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- Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation 15 (3), 1983-1995, 2019-01-29
American Chemical Society (ACS)