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Citation: Zhang Wei, Hou Ting-Jun, Qiao Xue-Bin, Xu Xiao-Jie. Parameters of GB/SA Solvation Model Consistent with AMBER Force Field[J]. Acta Physico-Chimica Sinica, ;2003, 19(04): 289-292. doi: 10.3866/PKU.WHXB20030401 shu

Parameters of GB/SA Solvation Model Consistent with AMBER Force Field

1.
College of Chemistry and Molecules Engineering, Peking University, Beijing　100871

Received Date: 23 January 2003
Available Online: 15 April 2003

A new set of parameters consistent with AMBER force field for generalized Born model was proposed. The new set of parameters includes the initial radius and screen parameters for 21 atom types. The parameters were developed by fitting the experimental aqueous free energies of solvation of 359 small organic molecules using a genetic al rithm. The derived parameters were then used to predict the solvation free energy of 44 small organic molecules. The calculated results are in od agreement with the experimental values, which are much better than those using the Jayaram’s parameters. Moreover, the derived parameters were then used to predict the solvation free energy of 15 proteins, and the calculated results showed higher linear correlation with those predicted by PB/SA.
- Aqueous free energy of solvation;Solvation effect;Generalized Born model;Poisson-Boltzmann equation
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