DYNAMIC PROPERTIES OF BOVINE PANCREATIC TRYPSIN-INHIBITOR FROM A MOLECULAR-DYNAMICS SIMULATION AT 5000-ATM

被引:40
作者
BRUNNE, RM
VANGUNSTEREN, WF
机构
[1] Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, ETH Zentrum
关键词
BPTI; MOLECULAR DYNAMICS; HYDROSTATIC PRESSURE; COMPUTER SIMULATION;
D O I
10.1016/0014-5793(93)81342-W
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
Molecular dynamics simulations of bovine pancreatic trypsin inhibitor in water have been performed with coupling to pressure baths at 1 atm and at 5000 atm. The positional fluctuations of atoms in the alpha- and gamma-positions are slightly decreased at 5000 atm. The mobility of the backbone phi- and psi-angles is not affected with respect to the root mean square fluctuations and the rate of torsional angle transitions. The amplitude of libration of sidechain chi-angles remains nearly the same for both pressures, but the rate of torsional angle transitions decreases on average by 30% when increasing the hydrostatic pressure to 5000 atm.
引用
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页码:215 / 217
页数:3
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