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Journal of Chemical Theory and Computation· 2015Q1

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Edward Harder, Wolfgang Damm, Jon R. Maple, Chuanjie Wu et al.

Short summary

The OPLS3 force field significantly improves accuracy in modeling small molecules and proteins, achieving less than 1 kcal/mol RMS error in predicting protein-ligand binding, a 30% enhancement over previous versions.

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Field: Physical and Theoretical Chemistry

Physical and Theoretical ChemistryChemistry