PARAMETRIZATION OF TIME-AVERAGED DISTANCE RESTRAINTS IN MD SIMULATIONS

被引：50

作者：

NANZER, AP ^{[1
]}

VANGUNSTEREN, WF ^{[1
]}

TORDA, AE ^{[1
]}

机构：

[1] ETH ZENTRUM,DEPT PHYS CHEM,CH-8092 ZURICH,SWITZERLAND

来源：

JOURNAL OF BIOMOLECULAR NMR | 1995年 / 6卷 / 03期

关键词：

TIME-AVERAGED DISTANCE RESTRAINTS; PARAMETRIZATION; MD SIMULATION;

D O I：

10.1007/BF00197812

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：

Time-averaged restraints in molecular dynamics simulations offer a means to account for the averaging that is implicit in NMR spectroscopic data. We present a systematic investigation of the parameters which characterise time-averaged distance restraints. Using previously published data for a small protein, chymotrypsin inhibitor 2, we identify conditions which can lead to undesirable heating or which grossly distort the dynamics of the system.

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页码：313 / 320

页数：8

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