Molecular simulations try to elucidate the molecular basis of biological functions brought about by proteins and other biomolecules at the atomic level.
Hierarchical nature of biological functions can be modeled by the multi-scale simulation combining quantum chemical (QM), molecular dynamics (MM), and coarse-grained model (CG) simulations, i.e., QM/MM and MM/CG. Developing these methods, we try to simulate large-scale systems containing long-time dynamics with high-precision. Our scope covers a wide-range of biological problems, from enzymatic reaction to molecular events in the cellular environment. These techniques should form a fundamental basis for rational drug design.
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| Multi-scale simulation is based on the combinations of quantum chemical (QM), molecular dynamics (MM), and coarse-grained model (CG) simulations, i.e., QM/MM and MM/CG. |