ON THE APPROXIMATION OF SOLVENT EFFECTS ON THE CONFORMATION AND DYNAMICS OF CYCLOSPORIN A BY STOCHASTIC DYNAMICS SIMULATION TECHNIQUES
作者： Shi Yun-yu , Wang Lu , W. F. Van Gunsteren
DOI: 10.1080/08927028808080959
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摘要: Abstract The molecular simulation technique of stochastic dynamics (SD) is tested by application to the immunosuppressive drug cyclosporin A (CPA). Two simulations are performed, one (SDCCl4 ) with atomic friction coefficients proportional viscosity nonpolar solvent CCl4, and (SDH2O) corresponding an aqueous solution. also taken approximate expression for accessible surface area. properties both compared those two full (MD) A, in a box 591 CCl4 molecules, 632 H2O molecules. as found well reproduced SDCCl4 simulation. This indicates that neglect mean force reresenting average effects on solute justified case so...
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