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Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites, Soroosh Pezeshki, Christal Davis, Andreas Heyden, Hai Lin Faculty Publications
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Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations, Andreas Heyden, Hai Lin, Donald G. Truhlar Faculty Publications
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