Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations
S. Evoli, D. Mobley, R. Guzzi, B. Rizzuti
This paper uses absolute binding free energy calculations to predict ibuprofen's binding modes, affinity, and protonation state in human serum albumin, revealing new binding sites and confirming known ones.
bioRxiv · Aug 8, 2016Biochemistry