Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein-Ligand Binding Affinities Dominated by Cation-pi Interactions-MedSci.cn

Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein-Ligand Binding Affinities Dominated by Cation-pi Interactions

Liu, H; Fu, HH; Chipot, C; Shao, XG; Cai, WS

Shao, XG; Cai, WS (corresponding author), Nankai Univ, Coll Chem, Res Ctr Analyt Sci, Tianjin 300071, Peoples R China.; Shao, XG; Cai, WS (corresponding author), Nankai Univ, Key Lab Biosensing & Mol Recognit, State Key Lab Med Chem Biol, Tianjin 300071, Peoples R China.; Chipot, C (corresponding author), Univ Lorraine, Lab Int Associe CNRS & Univ Illinois Urbana Champ, UMR 7019, BP 70239, F-54506 Vandoeuvre Les Nancy, France.; Chipot, C (corresponding author), Univ Illinois, Dept Phys, Urbana,

Abstract

Modifying pair-specific Lennard-Jones parameters through the nonbonded FIX (NBFIX) feature of the CHARMM36 force field has proven cost-effective for i......

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Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein-Ligand Binding Affinities Dominated by Cation-pi Interactions

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