A novel force field parameter optimization method based on LSSVR for ECEPP |
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Authors: | Liu Yunling Tao Lan Lu Jianjun Xu Shuo Ma Qin Duan Qingling |
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Institution: | College of Information and Electrical Engineering, China Agricultural University, Beijing, China. |
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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. |
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