An explicit-solvent conformation search method using open software

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 solven...

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Bibliographic Details
Main Authors: Gaalswyk, Kari, Rowley, Christopher N.
Format: Online
Language:English
Published: PeerJ Inc. 2016
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4893328/