PARAMETRIZATION OF TIME-AVERAGED DISTANCE RESTRAINTS IN MD SIMULATIONS

Authors
NANZER AP VANGUNSTEREN WF TORDA AE
Citation
Ap. Nanzer et al., PARAMETRIZATION OF TIME-AVERAGED DISTANCE RESTRAINTS IN MD SIMULATIONS, Journal of biomolecular NMR, 6(3), 1995, pp. 313-320
Citations number
23
Categorie Soggetti
Biology,Spectroscopy
Journal title
Journal of biomolecular NMR → ACNP
ISSN journal
09252738
Volume
6
Issue
3
Year of publication
1995
Pages
313 - 320
Database
ISI
SICI code
0925-2738(1995)6:3<313:POTDRI>2.0.ZU;2-M
Abstract
Time-averaged restraints in molecular dynamics simulations offer a mea ns to account for the averaging that is implicit in NMR spectroscopic data. We present a systematic investigation of the parameters which ch aracterise time-averaged distance restraints. Using previously publish ed data for a small protein, chymotrypsin inhibitor 2, we identify con ditions which can lead to undesirable heating or which grossly distort the dynamics of the system.