Characterizing Protein Protonation Microstates Using Monte Carlo Sampling
Umesh Khaniya, Junjun Mao, Rongmei Judy Wei, M. R. Gunner
Abstract
site is reduced. Protonation microstates can be used to define input MD parameters and provide insight into the motion of protons coupled to reactions.
Topics & Concepts
ProtonationMinistateChemistryLysozymeComputational chemistryStereochemistryOrganic chemistryBiochemistryBiologyIonNeuroscienceElectroencephalographyProtein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesEnzyme Structure and Function