Quantum mechanics/molecular mechanics multiscale modeling of biomolecules
作者： Joel Mieres-Perez , Elsa Sanchez-Garcia
DOI: 10.1016/BS.APOC.2020.08.002
关键词:
摘要: Abstract Quantum Mechanics/Molecular Mechanics (QM/MM) approaches have become the methodology of choice for studying chemical reactions in biomolecular systems due to their versatility and fact that they provide an attractive compromise between accuracy computational efficiency, which are two main challenges modeling. Consequently, there several outstanding publications addressing QM/MM its applications different areas research. Here, our aim is illustrating use study interactions, from supramolecular complexes protein—substrate interactions. We overview general methodological aspects discuss selected illustrative examples applications, based on own work as well published contributions other research groups.
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