pyCHARMM: Embedding CHARMM Functionality in a Python Framework.
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DOI: 10.1021/acs.jctc.3c00364
Abstract: CHARMM is rich in methodology and functionality as one of the first programs addressing problems of molecular dynamics and modeling of biological macromolecules and their partners, e.g., small molecule ligands. When combined with the highly… read more here.
Keywords: platform; python framework; charmm; charmm functionality ... See more keywords