Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states
Gunner, M. R., Murakami, Taichi, Rustenburg, Ariën S., IÅık, Mehtap, Chodera, John D.Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-020-00280-7
Date:
February, 2020
File:
PDF, 1.01 MB
2020