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Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model ( MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ...
Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation | Journal of the American Chemical Society
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