Abstract:
:Molecular dynamics simulations of protein folding and unfolding are often carried out at temperatures (400-600 K) that are much higher than physiological or room temperature to speed up the (un)folding process. Use of such high temperatures changes both the protein and solvent properties considerably, compared to physiological or room temperature. Water models designed for use in conjunction with biomolecules, such as the simple point charge (SPC) model, have generally been calibrated at room temperature and pressure. To determine the distortive effect of high simulation temperatures on the behavior of such "room temperature" water models, the structural, dynamic, and thermodynamic properties of the much-used SPC water model are investigated in the temperature range from 300 to 500 K. Both constant pressure and constant volume conditions, as used in protein simulations, were analyzed. We found that all properties analyzed change markedly with increasing temperature, but no phase transition in this temperature range was observed.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Walser R,Mark AE,van Gunsteren WFdoi
10.1016/S0006-3495(00)76820-2subject
Has Abstractpub_date
2000-06-01 00:00:00pages
2752-60issue
6eissn
0006-3495issn
1542-0086pii
S0006-3495(00)76820-2journal_volume
78pub_type
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