A semiempirical free energy force field with charge-based desolvation
A semiempirical free energy force field with charge-based desolvation
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DOI：
10.1002/jcc.20634
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发表时间：
2007-04-30
影响因子：
3
通讯作者：
Goodsell, David S.
中科院分区：
文献类型：
--
作者：
Huey, Ruth;Morris, Garrett M.;Goodsell, David S.
The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar grid-based docking methods. The force field is based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy of binding. It also incorporates a charge-based method for evaluation of desolvation designed to use a typical set of atom types. The method has been calibrated on a set of 188 diverse protein-ligand complexes of known structure and binding energy, and tested on a set of 100 complexes of ligands with retroviral proteases. The force field shows improvement in redocking simulations over the previous AutoDock3 force field. (C) 2007 Wiley Periodicals, Inc.
