… 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 …

… 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 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 …

… 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 …

… promotes the quantum delocalization of the proton in the … of a hydrogen bond network in
the active site of an enzyme. … of a hydrogen bond network alters the proton energy surface of …

… proton transfer and induced structural changes along the H-bond network in heliorhodopsin
using a quantum … of bacteriorhodopsin, where a proton might be delocalized over a cluster of …

… Using a quantum mechanical/molecular mechanical … to form a short, low-barrier hydrogen
bond (H-bond) with D1-… the E m values of all redox-active sites of the Mn 4 CaO 5 cluster. (31) …

… of the active site, forming a short, strong hydrogen bond (oxygen… and its amide backbone
proton forms a hydrogen bond with “… density distribution is somewhat delocalized due to thermal …

… Examining the substrate active site, we observe that there are several good hydrogen bond
… This also allowed us to characterize how the hydrogen bond network reorganizes upon …