FEBS Letters | |
Dynamical properties of bovine pancreatic trypsin inhibitor from a molecular dynamics simulation at 5000 atm | |
Brunne, R.M.1  van Gunsteren, W.F.1  | |
[1] Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, ETH Zentrum, CH-8092 Zürich, Switzerland | |
关键词: BPTI; Molecular dynamics; Hydrostatic pressure; Computer simulation; BPTI; bovine pancreatic trypsin inhibitor; MD; molecular dynamics; NMR; nuclear magnetic resonance; RMS; root mean square; | |
DOI : 10.1016/0014-5793(93)81342-W | |
学科分类:生物化学/生物物理 | |
来源: John Wiley & Sons Ltd. | |
【 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 α- and γ-positions are slightly decreased at 5000 atm. The mobility of the backbone φ-and ψ-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 χ-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.
【 授权许可】
Unknown
【 预 览 】
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