Uncovering abnormal changes in logP after fluorination using molecular dynamics simulations
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DOI: 10.1007/s10822-018-0183-1
Abstract: The fluorination-induced changes in the logP (1-octanol/water partition coefficient) of ligands were examined by molecular dynamics simulations. The protocol and force field parameters were first evaluated by calculating the logP values for n-alkanes, and their… read more here.
Keywords: molecular dynamics; changes logp; fluorination induced; fluorination ... See more keywords