SIMULATED ANNEALING AS A TOOL FOR AB-INITIO PHASING IN X-RAY CRYSTALLOGRAPHY

被引:17
作者
SU, WP [1 ]
机构
[1] UNIV HOUSTON,TEXAS CTR SUPERCONDUCT,HOUSTON,TX 77204
来源
ACTA CRYSTALLOGRAPHICA SECTION A | 1995年 / 51卷
关键词
D O I
10.1107/S0108767395007574
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Simulated annealing has traditionally been used to refine structural determinations, It is shown in this paper that it can be used for ab initio phasing. Several examples are given to illustrate the methodology and capability of this method. The possibility of extending the method to treat macromolecules is discussed.
引用
收藏
页码:845 / 849
页数:5
相关论文
共 11 条
[1]  
CHEN YS, 1995, UNPUB
[2]   THE DIRECT METHODS OF X-RAY CRYSTALLOGRAPHY [J].
HAUPTMAN, H .
SCIENCE, 1986, 233 (4760) :178-183
[3]  
HOFFMAN DM, 1994, COMMUNICATION
[4]   OPTIMIZATION BY SIMULATED ANNEALING [J].
KIRKPATRICK, S ;
GELATT, CD ;
VECCHI, MP .
SCIENCE, 1983, 220 (4598) :671-680
[5]  
KRAUSE KL, 1994, COMMUNICATION
[6]   EQUATION OF STATE CALCULATIONS BY FAST COMPUTING MACHINES [J].
METROPOLIS, N ;
ROSENBLUTH, AW ;
ROSENBLUTH, MN ;
TELLER, AH ;
TELLER, E .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (06) :1087-1092
[7]   ON THE APPLICATION OF THE MINIMAL PRINCIPLE TO SOLVE UNKNOWN STRUCTURES [J].
MILLER, R ;
DETITTA, GT ;
JONES, R ;
LANGS, DA ;
WEEKS, CM ;
HAUPTMAN, HA .
SCIENCE, 1993, 259 (5100) :1430-1433
[8]  
Press W.H., 1992, NUMERICAL RECIPES FO, P436
[9]  
RATHORE R, 1994, J CHEM SOC P2, V2, P1157
[10]   STATISTICAL-MECHANICS APPROACH TO THE STRUCTURE DETERMINATION OF A CRYSTAL [J].
SEMENOVSKAYA, SV ;
KHACHATURYAN, KA ;
KHACHATURYAN, AG .
ACTA CRYSTALLOGRAPHICA SECTION A, 1985, 41 (MAY) :268-273