Calculation of protein surface loops using Monte-Carlo simulated   annealing simulation

doi:10.1007/PL00010720

CORC > 北京大学 > 化学与分子工程学院

	Calculation of protein surface loops using Monte-Carlo simulated annealing simulation
	Liu, ZJ ; Mao, FL ; Li, WZ ; Han, YZ ; Lai, LH
刊名	journal of molecular modeling
	2000
关键词	protein loop modelling Monte-Carlo simulated annealing cluster analysis simplified energy function grid-mapping method CLASSIFICATION TAXONOMY PROGRAM
DOI	10.1007/PL00010720
英文摘要	A modified program for protein loop modelling is presented with significant improvements on our previous study (Zhang et al. 1997, Biopolymers, Vol. 41, pp. 61-72), which is capable of sampling the entire conformational space and identifying the low-energy candidates by Monte-Carlo simulated annealing simulation and a cluster analysis method. Twenty flexible surface loops connecting different secondary structures were selected to test the efficiency of this program. The averaged deviations of backbone heavy atoms for four to eight-residue-loops are 0.19, 0.27, 0.46, 0.41 and 0.87 Angstrom respectively. High speed of calculation is achieved with a simplified energy function and a grid-mapping method. As a comparison of single simulation, it takes only four seconds for the simplest four-residue loop and forty-three seconds for the most complex eight-residue loop on a PII-350-Linux platform.; Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications; SCI(E); 48; ARTICLE; 1; 1-8; 6
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/213760]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Liu, ZJ,Mao, FL,Li, WZ,et al. Calculation of protein surface loops using Monte-Carlo simulated annealing simulation[J]. journal of molecular modeling,2000.
APA	Liu, ZJ,Mao, FL,Li, WZ,Han, YZ,&Lai, LH.(2000).Calculation of protein surface loops using Monte-Carlo simulated annealing simulation.journal of molecular modeling.
MLA	Liu, ZJ,et al."Calculation of protein surface loops using Monte-Carlo simulated annealing simulation".journal of molecular modeling (2000).