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- Simulation tools for modeling of nuclear quantum mechanical effects in condensed phase reactions, improved quantum mechanics/molecular mechanics Hamiltonians, moleculardocking.
- Computational study of enzymatic reactions, mechanism, electronic effects, conformational flexibility, nuclear quantum effects, origin of catalytic power, solution phase reactions, mechanism, electronic effects, membrane proteins, ligand-receptor complexes, material science modeling, surface adsorption, surface and surfactant properties, mesoscale modeling of amorphous systems.
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