Results 31 to 40 of about 196,444 (313)
Low-barrier hydrogen bonds in enzyme cooperativity
Nature, 2019 The underlying molecular mechanisms of cooperativity and allosteric regulation are well understood for many proteins, with haemoglobin and aspartate transcarbamoylase serving as prototypical examples1,2. The binding of effectors typically causes a structural transition of the protein that is propagated through signalling pathways to remote sites and ...
Fabian Rabe von Pappenheim +13 more
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Isotopic fractionation in proteins as a measure of hydrogen bond length [PDF]
, 2015 If a deuterated molecule containing strong intramolecular hydrogen bonds is placed in a hydrogenated solvent it may preferentially exchange deuterium for hydrogen.
Athokpam, Bijyalaxmi +2 more
core +2 more sources
On the electronic nature of low-barrier hydrogen bonds in enzymatic reactions [PDF]
Proceedings of the National Academy of Sciences, 1998 The electronic nature of low-barrier hydrogen bonds (LBHBs) in enzymatic reactions is discussed based on combined low temperature neutron and x-ray diffraction experiments and on high levelab initiocalculations by using the model substrate benzoylacetone.
Schiøtt, Birgit +4 more
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Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study [PDF]
, 2005 The superprotonic phase transition (phase II --> phase I; 414 K) of cesium hydrogen sulfate, CsHSO4, was simulated using molecular dynamics with the "first principles" MSXX force field (FF).
Chisholm, Calum R. I. +3 more
core +1 more source
Nature Communications, 2023 Electrocatalytic urea synthesis is an emerging alternative technology to the traditional energy-intensive industrial urea synthesis protocol. Novel strategies are urgently needed to promote the electrocatalytic C–N coupling process and inhibit the side ...
Yilong Zhao +9 more
doaj +1 more source
Molecules, 2021 A new Schiff base compound, 3-(5-bromo-2-hydroxybenzylideneamino)phenol (abbreviated as BHAP) was synthesized and characterized by 1H- and 13C- nuclear magnetic resonance and infrared spectroscopies.
İsa Sıdır +4 more
doaj +1 more source
Understanding adsorption of hydrogen atoms on graphene [PDF]
, 2008 Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory.
Cooper D. L. +6 more
core +2 more sources
Energies, 2023 Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal combustion engines. This work computationally investigates the
Tam V.-T. Mai +7 more
doaj +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2020 4-[(Morpholin-4-yl)carbothioyl]benzoic acid, C12H13NO3S, a novel phenyl(morpholino)methanethione derivative, crystallizes in the monoclinic space group P21/n.
Finagnon Hyacinthe Agnimonhan +6 more
doaj +1 more source
Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
Scientific Reports, 2017 Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered network.
Romain Dupuis +4 more
doaj +1 more source