CHARMM-GUI QM/MM Interfacer for a Quantum Mechanical and Molecular Mechanical (QM/MM) Simulation Setup: 1. Semiempirical Methods
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DOI: 10.1021/acs.jctc.4c00439
Abstract: Quantum mechanical (QM) treatments, when combined with molecular mechanical (MM) force fields, can effectively handle enzyme-catalyzed reactions without significantly increasing the computational cost. In this context, we present CHARMM-GUI QM/MM Interfacer, a web-based cyberinfrastructure designed… read more here.
Keywords: charmm gui; gui interfacer; quantum mechanical; semiempirical methods ... See more keywords