AN EFFICIENT NEWTON-LIKE METHOD FOR MOLECULAR MECHANICS ENERGY MINIMIZATION OF LARGE MOLECULES

被引:845
作者
PONDER, JW
RICHARDS, FM
机构
关键词
D O I
10.1002/jcc.540080710
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:1016 / 1024
页数:9
相关论文
共 31 条
[1]   CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].
ALLINGER, NL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134
[2]   PROTEIN DATA BANK - COMPUTER-BASED ARCHIVAL FILE FOR MACROMOLECULAR STRUCTURES [J].
BERNSTEIN, FC ;
KOETZLE, TF ;
WILLIAMS, GJB ;
MEYER, EF ;
BRICE, MD ;
RODGERS, JR ;
KENNARD, O ;
SHIMANOUCHI, T ;
TASUMI, M .
JOURNAL OF MOLECULAR BIOLOGY, 1977, 112 (03) :535-542
[3]   CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].
BROOKS, BR ;
BRUCCOLERI, RE ;
OLAFSON, BD ;
STATES, DJ ;
SWAMINATHAN, S ;
KARPLUS, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217
[4]  
BURKERT U, 1982, MOL MECH, pCH3
[5]   NONLINEARLY PRECONDITIONED KRYLOV SUBSPACE METHODS FOR DISCRETE NEWTON ALGORITHMS [J].
CHAN, TF ;
JACKSON, KR .
SIAM JOURNAL ON SCIENTIFIC AND STATISTICAL COMPUTING, 1984, 5 (03) :533-542
[6]   OPTIMALLY CONDITIONED OPTIMIZATION ALGORITHMS WITHOUT LINE SEARCHES [J].
DAVIDON, WC .
MATHEMATICAL PROGRAMMING, 1975, 9 (01) :1-30
[7]   TRUNCATED-NEWTON ALGORITHMS FOR LARGE-SCALE UNCONSTRAINED OPTIMIZATION [J].
DEMBO, RS ;
STEIHAUG, T .
MATHEMATICAL PROGRAMMING, 1983, 26 (02) :190-212
[8]   INEXACT NEWTON METHODS [J].
DEMBO, RS ;
EISENSTAT, SC ;
STEIHAUG, T .
SIAM JOURNAL ON NUMERICAL ANALYSIS, 1982, 19 (02) :400-408
[9]   EFFICIENT IMPLEMENTATION OF A CLASS OF PRECONDITIONED CONJUGATE-GRADIENT METHODS [J].
EISENSTAT, SC .
SIAM JOURNAL ON SCIENTIFIC AND STATISTICAL COMPUTING, 1981, 2 (01) :1-4
[10]  
EISENSTAT SC, 1977, SIAM J SCI STAT COMP, V2, P225