PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules.
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DOI: 10.1021/acs.jcim.7b00145
Abstract: We present PrimaDORAC, a simple and freely accessible web interface for generating the topology and the parameter files of organic or drug molecules to be used in molecular mechanics or molecular dynamics calculations. The interface… read more here.
Keywords: organic drug; web interface; topology; drug molecules ... See more keywords