GB/SA water model for the Merck molecular force field (MMFF)

被引:59
作者
Cheng, A
Best, SA
Merz, KM
Reynolds, CH
机构
[1] Pharmacopeia Inc, Princeton, NJ USA
[2] Rohm & Haas Co, Spring House, PA 19477 USA
[3] Penn State Univ, Dept Chem, University Pk, PA 16802 USA
关键词
continuum solvation model; generalized Born/surface area; Merck molecular force field; water solvation free energy;
D O I
10.1016/S1093-3263(00)00038-3
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
A revised generalized Born/surface area (GB/SA) continuum solvation model has been developed for water that is compatible with rile Merck molecular force field (MMFF). This model gives free energies of aqueous solvation that are comparable in accuracy to the original water model when the OPLS* force field is employed. The average unsigned error in aqueous Delta G(sol) using the new water model and MMFF is 0.62 kcal/mol for a training set Of 82 solutes compared to 1.24 kcal/mol for the original GB/SA water model and MMFF. The average unsigned errors for 47 neutral solutes outside the training set and 10 ions are 0.96 and 2.32 kcal/mol, respectively. By comparison, the average errors for the rest set and ions using the original GB/SA water model are 1.76 and 5.32 kcal/mol. This revised parameter set provides a more accurate representation of aqueous solation for use with MMFF. (C) 2000 by Elsevier Science Inc.
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页码:273 / 282
页数:10
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