COUPLING-CONSTANTS AGAIN - EXPERIMENTAL RESTRAINTS IN STRUCTURE REFINEMENT

被引：19

作者：

MIERKE, DF

HUBER, T

KESSLER, H

机构：

[1] CLARK UNIV,DEPT CHEM,950 MAIN ST,WORCESTER,MA 01610

[2] TECH UNIV MUNICH,INST ORGAN CHEM,D-85747 GARCHING,GERMANY

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1994年 / 8卷 / 01期

关键词：

STRUCTURE REFINEMENT; COUPLING CONSTANT RESTRAINTS; TIME-DEPENDENT RESTRAINTS; ENSEMBLE AVERAGES;

D O I：

10.1007/BF00124347

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Utilization of coupling constants as restraints in computational structure refinement is reviewed. In addition, we address the effect of conformational averaging and examine different approaches to apply the restraints when the experimental observable is obviously a result of averaging. Here, two different computational methods are compared. The simulation of a single structure with time-dependent restraints produces results very similar to those obtained with the calculation of numerous copies of the molecule (an ensemble of structures) and ensemble averaging. The advantages and disadvantages of the two methods are illustrated with simulations of cyclosporin A, for which 117 NOEs and 62 homo- and heteronuclear coupling constants have been measured.

引用

页码：29 / 40

页数：12

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