Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites

scientific article published on 09 March 2020

Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1021/ACS.JCTC.9B01119
P932PMC publication ID7269639
P698PubMed publication ID32101691

P50authorEmilio GallicchioQ58674428
Danzhou YangQ89058810
Lauren WickstromQ89893209
Nanjie DengQ89893211
P2093author name stringJeffrey Cruz
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P577publication date2020-03-09
P1433published inJournal of Chemical Theory and ComputationQ1768377
P1476titleCombining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites

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