Results 31 to 40 of about 218,969 (305)

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, Fabian Rabe von Pappenheim, Kai Tittmann, Kai Tittmann, Viktor Sautner, Viktor Sautner, Lisa-Marie Funk, Lisa-Marie Funk, Jon Uranga, Ricardo A. Mata, Benjamin Schröder, Shaobo Dai, Shaobo Dai, Mirko Paulikat   +13 more
openaire   +5 more sources

Structural Relevance of Intramolecular H-Bonding in Ortho-Hydroxyaryl Schiff Bases: The Case of 3-(5-bromo-2-hydroxybenzylideneamino) Phenol

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, Yadigar Gülseven Sıdır, Sándor Góbi, Halil Berber, Rui Fausto   +4 more
doaj   +1 more source

Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations [PDF]

, 2011
We report results of quantum mechanics (QM) mechanistic studies of Nafion membrane degradation in a polymer electrolyte membrane (PEM) fuel cell. Experiments suggest that Nafion degradation is caused by generation of trace radical species (such as OH ...
Goddard, William A., III, Liu, Wei-Guang, Merinov, Boris V., Sha, Yao, Shirvanian, Pezhman, Yu, Ted H.   +5 more
core   +1 more source

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, Iversen, B.B., Madsen, G.K.H., Larsen, F.K., Bruice, T.C.   +4 more
openaire   +3 more sources

Efficient urea electrosynthesis from carbon dioxide and nitrate via alternating Cu–W bimetallic C–N coupling sites

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, Yunxuan Ding, Wenlong Li, Chang Liu, Yingzheng Li, Ziqi Zhao, Yu Shan, Fei Li, Licheng Sun, Fusheng Li   +9 more
doaj   +1 more source

An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling

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, Thanh Q. Bui, Nguyen Thi Ai Nhung, Phan Tu Quy, Krishna Prasad Shrestha, Fabian Mauss, Binod Raj Giri, Lam K. Huynh   +7 more
doaj   +1 more source

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, McKenzie, Ross H., Ramesh, Sai   +2 more
core   +2 more sources

Crystal structure of a new phenyl(morpholino)methanethione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid

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, El-Eulmi Bendeif, Léon Ahoussi Akanni, Ahokannou Fernand Gbaguidi, Eddy Martin, Emmanuel Wenger, Claude Lecomte   +6 more
doaj   +1 more source

Significant quantum effects in hydrogen activation [PDF]

, 2014
Dissociation of molecular hydrogen is an important step in a wide variety of chemical, biological, and physical processes. Due to the light mass of hydrogen, it is recognized that quantum effects are often important to its reactivity.
Aaen A. B., Andersson S., Angelos Michaelides, Armbruster M., Bellisario D. O., Berger H. F., Bettens F. L., Cortright R. D., Dharmadhikari C., Dion M., Dumesic J. A., E. Charles H. Sykes, Eliaz N., Erlend R. M. Davidson, Ertl G., Farías D., Fu Q., Fu Q., Georgios Kyriakou, Graetz J., Groot I. M. N., Groß A., Guowen Peng, Hakanoglu C., Hayden B. E., Heinrich A. J., Henkelman G., Jardine A. P., Jewell A. D., Jiang B., Klimeš J., Klimeš J., Klimeš J., Kresse G., Kresse G., Kua J., Kyriakou G., Lauhon L. J., Le Bourlot J., Lee A., Lee A., Luke T. Roling, Manos Mavrikakis, Marcinkowski M. D., Marx D., Marx D., Masgrau L., Matthew B. Boucher, Matthew D. Marcinkowski, McIntosh E. M., McMahon R. J., Michaelides A., Michaelides A., Monkhorst H. J., Mortensen J., Muto H., Nilekar A. U., Okuyama H., Pan M., Ramos M., Ruban A. V., Sakintuna B., Schreiner P. R., Shan J., Shegai T., Sundell P., Sundell P. G., Suyash Singh, Tierney H. L., Tiwari A. K., Waluyo I., Wang X., Wong A.   +72 more
core   +2 more sources

Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations [PDF]

, 2010
In order to understand the mechanism for selective ammoxidation of propene to acrylonitrile by bismuth molybdates, we report quantum mechanical studies (using the B3LYP flavor of density functional theory) for the various steps involved in converting the
Goddard, William A. III, Oxgaard, Jonas, Pudar, Sanja   +2 more
core   +2 more sources