Intrinsic compressibility and volume compression in solvated proteins by molecular dynamics simulation at high pressure.
نویسندگان
چکیده
منابع مشابه
Intrinsic compressibility and volume compression in solvated proteins by molecular dynamics simulation at high pressure.
Constant pressure and temperature molecular dynamics techniques have been employed to investigate the changes in structure and volumes of two globular proteins, superoxide dismutase and lysozyme, under pressure. Compression (the relative changes in the proteins' volumes), computed with the Voronoi technique, is closely related with the so-called protein intrinsic compressibility, estimated by s...
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We have completed a molecular dynamics simulation of protein (bovine pancreatic trypsin inhibitor, BPTI) in solution at high pressure (10 kbar). The structural and energetic effects of the application of high pressure to solvated protein are analyzed by comparing the results of the high-pressure simulation with a corresponding simulation at low pressure. The volume of the simulation cell contai...
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We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method fo...
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Isothermal compression of poly (dimethylsiloxane), 1,4-poly(butadiene), and a model Estane (in both pure form and a nitroplasticized composition similar to PBX-9501 binder) at pressures up to 100 kbars has been studied using atomistic molecular dynamics (MD) simulations. Comparison of predicted compression, bulk modulus, and U(s)-u(p) behavior with experimental static and dynamic compression da...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 1996
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.93.21.11609