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Dynamical properties of bovine pancreatic trypsin inhibitor from a molecular dynamics simulation at 5000 atm
Author(s) -
Brunne R.M.,
van Gunsteren W.F.
Publication year - 1993
Publication title -
febs letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.593
H-Index - 257
eISSN - 1873-3468
pISSN - 0014-5793
DOI - 10.1016/0014-5793(93)81342-w
Subject(s) - libration (molecule) , molecular dynamics , dynamics (music) , chemistry , hydrostatic pressure , hydrostatic equilibrium , root mean square , crystallography , amplitude , molecular physics , materials science , thermodynamics , physics , optics , geometry , computational chemistry , mathematics , point (geometry) , quantum mechanics , acoustics
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.