Parametrisation of time-averaged distance restraints in MD simulations.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Journal of biomolecular NMR
دوره 6 3 شماره
صفحات -
تاریخ انتشار 1995