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• W4293733718 endingPage "5524" @default.
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• W4293733718 abstract "The partitioning of the molecular mechanics (MM) energy in calculations involving biomolecular systems is important to identify the source of major stabilizing interactions, e.g., in ligand-protein interactions, or to identify residues with considerable contributions in hybrid multiscale calculations, i.e., quantum mechanics/molecular mechanics (QM/MM). Here, we describe Energy Split, a software program to calculate MM energy partitioning considering the AMBER Hamiltonian and parameters. Energy Split includes a graphical interface plugin for VMD to facilitate the selection of atoms and molecules belonging to each part of the system. Energy Split is freely available at or can be easily installed through the VMD Store." @default.
• W4293733718 created "2022-08-31" @default.
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• W4293733718 date "2022-08-27" @default.
• W4293733718 modified "2023-10-18" @default.
• W4293733718 title "A Molecular Mechanics Energy Partitioning Software for Biomolecular Systems" @default.
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• W4293733718 doi "https://doi.org/10.3390/molecules27175524" @default.
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