BiophysicsbioRxivPreprint
Kinase inhibitors can change protonation or tautomeric state upon binding
Gehan Ranepura, Saqibul Islam Chowdhury, Elizabeth Rosenzweig…·M. R. Gunner
The paper uses MCCE to analyze how kinase inhibitors affect protonation and tautomeric states, finding that inhibitor charges change dynamically and minority tautomers can dominate binding.
DOI 10.64898/2026.07.27.741060