Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)
نویسندگان
چکیده
منابع مشابه
Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems.
We present a hybrid quantum mechanics/molecular mechanics/coarse-grained (QM/MM/CG) multiresolution approach for solvated biomolecular systems. The chemically important active-site region is treated at the QM level. The biomolecular environment is described by an atomistic MM force field, and the solvent is modeled with the CG Martini force field using standard or polarizable (pol-CG) water. In...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5006810