A novel force field parameter optimization method based on LSSVR for ECEPP

作者：Liu, Yunling; Tao, Lan; Lu, Jianjun^*; Xu, Shuo; Ma, Qin; Duan, Qingling

来源：FEBS LETTERS, 2011, 585(6): 888-892.

DOI：10.1016/j.febslet.2011.02.019

• Force field
• Parameter optimization
• LSSVR
• ECEPP

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 alpha-helix and beta-hairpin structures more consistent with the experimental implications than the original parameters.

• 出版日期2011-3-23
• 单位中国科学技术信息研究所; 中国农业大学; 深圳大学