Parametrisation of time-averaged distance restraints in MD simulations.

Abstract:

: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.

journal_name

J Biomol NMR

authors

Nanzer AP,van Gunsteren WF,Torda AE

doi

10.1007/BF00197812

subject

Has Abstract

pub_date

1995-11-01 00:00:00

pages

313-20

issue

3

eissn

0925-2738

issn

1573-5001

journal_volume

6

pub_type

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