Mechanisms of proteolytic enzymes and their inhibition in QM/MM studies
B Elsässer, P Goettig - International Journal of Molecular Sciences, 2021 - mdpi.com
Experimental evidence for enzymatic mechanisms is often scarce, and in many cases
inadvertently biased by the employed methods. Thus, apparently contradictory model …
inadvertently biased by the employed methods. Thus, apparently contradictory model …
Neutron scattering in the biological sciences: progress and prospects
The scattering of neutrons can be used to provide information on the structure and dynamics
of biological systems on multiple length and time scales. Pursuant to a National Science …
of biological systems on multiple length and time scales. Pursuant to a National Science …
Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase
Metalloproteins perform a diverse array of redox-related reactions facilitated by the
increased chemical functionality afforded by their metallocofactors. Lytic polysaccharide …
increased chemical functionality afforded by their metallocofactors. Lytic polysaccharide …
Direct visualization of critical hydrogen atoms in a pyridoxal 5′-phosphate enzyme
Enzymes dependent on pyridoxal 5′-phosphate (PLP, the active form of vitamin B6)
perform a myriad of diverse chemical transformations. They promote various reactions by …
perform a myriad of diverse chemical transformations. They promote various reactions by …
[HTML][HTML] Proton transfer reactions: from photochemistry to biochemistry and bioenergetics
AP Demchenko - BBA advances, 2023 - Elsevier
The present Review is an attempt by projecting the basic knowledge on photochemical
proton transfer to achieve consistent understanding of proton motions in biocatalysis …
proton transfer to achieve consistent understanding of proton motions in biocatalysis …
An N⋯ H⋯ N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction
Pyridoxal 5′-phosphate (PLP)-dependent enzymes have been extensively studied for their
ability to fine-tune PLP cofactor electronics to promote a wide array of chemistries. Neutron …
ability to fine-tune PLP cofactor electronics to promote a wide array of chemistries. Neutron …
On the case of the misplaced hydrogens
P Kumar, PK Agarwal, MJ Cuneo - ChemBioChem, 2021 - Wiley Online Library
Few other elements play a more central role in biology than hydrogen. The interactions,
bonding and movement of hydrogen atoms are central to biological catalysis, structure and …
bonding and movement of hydrogen atoms are central to biological catalysis, structure and …
[PDF][PDF] Room-temperature neutron and X-ray data collection of 3CL Mpro from SARS-CoV-2
DW Kneller, G Phillips, A Kovalevsky… - … Section F: Structural …, 2020 - journals.iucr.org
The replication of SARS-CoV-2 produces two large polyproteins, pp1a and pp1ab, that are
inactive until cleavage by the viral chymotrypsin-like cysteine protease enzyme (3CL Mpro) …
inactive until cleavage by the viral chymotrypsin-like cysteine protease enzyme (3CL Mpro) …
Structure and dynamics of the active site of hen egg-white lysozyme from atomic resolution neutron crystallography
J Ramos, V Laux, SA Mason, MH Lemée, MW Bowler… - Structure, 2025 - cell.com
Hen egg-white lysozyme (HEWL) is a widely used model protein in crystallographic studies
and its enzymatic mechanism has been extensively investigated for decades. Despite this …
and its enzymatic mechanism has been extensively investigated for decades. Despite this …
Dangerous liaisons: Anion-induced protonation in phosphate–polyamine interactions and their implications for the charge states of biologically relevant surfaces
Although not always considered a preponderant interaction, amine–phosphate interactions
are omnipresent in multiple chemical and biological systems. This study aims to answer …
are omnipresent in multiple chemical and biological systems. This study aims to answer …