Extreme catalytic power of ketosteroid isomerase related to the reversal of proton dislocations in hydrogen-bond network
P Kędzierski, M Zaczkowska… - The Journal of Physical …, 2020 - ACS Publications
… 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/…
have a chance to be coupled with the enzyme … assumptions related to quantum mechanical/…
Charge density in enzyme active site as a descriptor of electrostatic preorganization
J Fuller III, TR Wilson, ME Eberhart… - Journal of chemical …, 2019 - ACS Publications
… 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 …
catalytic … of the enzyme active site charge density serve as quantum mechanically rigorous …
Low-barrier hydrogen bonds in enzyme cooperativity
S Dai, LM Funk, FR von Pappenheim, V Sautner… - Nature, 2019 - nature.com
… 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 …
hydrogen-bond network. For λ = 0 … The plots are consistent with the delocalization observed in …
On the case of the misplaced hydrogens
P Kumar, PK Agarwal, MJ Cuneo - ChemBioChem, 2021 - Wiley Online Library
… 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 …
system of an LBHB. Thus in an … fluctuations in hydrogen bond due to the nuclear quantum effects …
Hydrogen bond design principles
… 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 …
(aromaticity gain) in the hydrogen … how charges in enzyme active sites affect catalysis and …
[HTML][HTML] Unraveling the structural and chemical features of biological short hydrogen bonds
… 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 …
the active site of an enzyme. … of a hydrogen bond network alters the proton energy surface of …
[HTML][HTML] Proton transfer and conformational changes along the hydrogen bond network in heliorhodopsin
… 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 … of bacteriorhodopsin, where a proton might be delocalized over a cluster of …
Energetics of Ionized Water Molecules in the H-Bond Network near the Ca2+ and Cl– Binding Sites in Photosystem II
… 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) …
bond (H-bond) with D1-… the E m values of all redox-active sites of the Mn 4 CaO 5 cluster. (31) …
Fast Microsecond Dynamics of the Protein–Water Network in the active site of human carbonic anhydrase II studied by solid-state NMR spectroscopy
… 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 …
proton forms a hydrogen bond with “… density distribution is somewhat delocalized due to thermal …
Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of trans-4-Hydroxy-l-Proline Dehydratase
… 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 …
… This also allowed us to characterize how the hydrogen bond network reorganizes upon …