1. A novel force field parameter optimization method based on LSSVR for ECEPP
- Author
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Liu, Yunling, Tao, Lan, Lu, Jianjun, Xu, Shuo, Ma, Qin, and Duan, Qingling
- Subjects
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TORSION , *FORCE & energy , *PROTEIN structure , *PARAMETER estimation , *REGRESSION analysis , *MATHEMATICAL optimization - Abstract
Abstract: In this paper, we propose a novel force field parameter optimization method based on LSSVR and optimize the torsion energy parameters of ECEPP force field. In this method force field parameter optimization problem is turned into a support vector regression problem. Protein samples for regression model training are chosen from Protein Data Bank. The experiments show that the optimized force-field parameters make both α-helix and β-hairpin structures more consistent with the experimental implications than the original parameters. [Copyright &y& Elsevier]
- Published
- 2011
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