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

Jeffrey Cruz, Lauren Wickstrom, Danzhou Yang, Emilio Gallicchio, Nanjie Deng

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Fingerprint

Dive into the research topics of 'Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites'. Together they form a unique fingerprint.

Engineering & Materials Science

Chemical Compounds