CRYSTALLOGRAPHIC R-FACTOR REFINEMENT BY MOLECULAR-DYNAMICS

被引：2362

作者：

BRUNGER, AT ^{[1
]}

KURIYAN, J ^{[1
]}

KARPLUS, M ^{[1
]}

机构：

[1] MIT, DEPT CHEM, CAMBRIDGE, MA 02139 USA

来源：

SCIENCE | 1987年 / 235卷 / 4787期

关键词：

D O I：

10.1126/science.235.4787.458

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Molecular dynamics was used to refine macromolecular structures by incorporating the difference between the observed crystallographic structure factor amplitude and that calculated from an assumed atomic model into the total energy of the system. The method has a radius of convergence that is larger than that of conventional restrained least-squares refinement. Test cases showed that the need for manual corrections during refinement of macromolecular crystal structures is reduced. In crambin, the dynamics calculation moved residues that were misplaced by more than 3 angstroms into the correct positions without human intervention.

引用

页码：458 / 460

页数：3

共 16 条

[1] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].