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

Solving the Equations of Motion for Mixed Atomistic and Coarsegrained Systems, Jong Hyuk Park, Andreas Heyden
Faculty Publications

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