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An explicit-solvent conformation search method using open software
[post]
2016
unpublished
Computer modeling is a popular tool to identify the most-probable conformers of a molecule. Although the solvent can have a large effect on the stability of a conformation, many popular conformational search methods are only capable of describing molecules in the gas phase or with an implicit solvent model. We have developed a work-flow for performing a conformation search on explicitly-solvated molecules using open source software. This method uses replica exchange molecular dynamics to sample
doi:10.7287/peerj.preprints.1931v1
fatcat:pbfny4cfnrcnjdjyroo74bmmji