… by molecular mechanics and quantum mechanics/molecular … bonded protons using the
empirical correlation between … , which is less sensitive to delocalization errors since it includes …

… light protons located in a relatively rigid hydrogen-bond network surrounding an active site
have a chance to be coupled with the enzyme … assumptions related to quantum mechanical/…

… catalytic base and the residues forming the hydrogen bond network around the substrate and
catalytic … of the enzyme active site charge density serve as quantum mechanically rigorous …

… in the enzyme’s active site observed in recent experiments. … quantum fluctuations of the
electrons and nuclei in the active-… delocalization of the protons in the hydrogen-bond network …

… part of charge-relay networks at the active site, and to lower … following the change in the
hydrogen-bond network. For λ = 0 … The plots are consistent with the delocalization observed in …

… of PLP through distinct active site environments. In aspartate … We demonstrate that this
hydrogen bond network directly … pyridinium cation induces electronic delocalization in the PLP…

… of active site causing the solvation of the hydrogen bond to … that of a delocalized charge
system of an LBHB. Thus in an … fluctuations in hydrogen bond due to the nuclear quantum effects …

… (3) High-level quantum mechanical (QM) calculations gave … can aid hydrogen bond formation,
for example, if active site … delocalization is necessary to correctly determine at least some …

… Lukin and Leszynski argued based on extensive quantum … + 2] cyclic π-electron delocalization
(aromaticity gain) in the hydrogen … how charges in enzyme active sites affect catalysis and …

… that the local active site environment of the enzyme promotes … a σ or π-bond are delocalized
into an empty or partially filled … aldimine, the hydrogen bond network spanning from N1-PLP …