title: A novel force field parameter optimization method based on LSSVR for ECEPP.
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.
authors.affiliation: College of Information and Electrical Engineering, China Agricultural University, Beijing, China.
authors.forename: Yunling
authors.initials: Y
authors.lastname: Liu
authors.forename: Lan
authors.initials: L
authors.lastname: Tao
authors.forename: Jianjun
authors.initials: J
authors.lastname: Lu
authors.forename: Shuo
authors.initials: S
authors.lastname: Xu
authors.forename: Qin
authors.initials: Q
authors.lastname: Ma
authors.forename: Qingling
authors.initials: Q
authors.lastname: Duan
mesh_terms: D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D030562:Databases, Protein; D008956:Models, Chemical; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results; D013816:Thermodynamics
chemical_list: D011506:Proteins