Results 31 to 40 of about 3,073,614 (389)
N-(3-Methylphenyl)-N′-(4-nitrobenzoyl)thiourea
Acta Crystallographica Section E, 2008 Two molecules of the title compound, C15H13N3O3S, are linked by an intermolecular N—H...S hydrogen bond. There is also an intramolecular N—H...O hydrogen bond, forming a six-membered ring.
Liang Xian
doaj +1 more source
Regulation of protein-ligand binding affinity by hydrogen bond pairing
Science Advances, 2016 Receptor-ligand H-bond pairings have evolved to promote high-affinity binding by reducing competitive interference with water. Hydrogen (H)-bonds potentiate diverse cellular functions by facilitating molecular interactions.
Deliang Chen +5 more
semanticscholar +1 more source
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system [PDF]
Nature, 2015 The quantum nature of the proton can crucially affect the structural and physical properties of hydrogen compounds. For example, in the high-pressure phases of H2O, quantum proton fluctuations lead to symmetrization of the hydrogen bond and reduce the ...
I. Errea +9 more
semanticscholar +1 more source
Hydrogen bonding characterization in water and small molecules
, 2017 The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by first-principles ...
Silvestrelli, Pier Luigi
core +1 more source
Comparative analysis of rigidity across protein families [PDF]
, 2008 We present a comparative study in which 'pebble game' rigidity analysis is applied to multiple protein crystal structures, for each of six different protein families.
Case D A +8 more
core +3 more sources
Direct observation of single-molecule hydrogen-bond dynamics with single-bond resolution
Nature Communications, 2018 The hydrogen bond represents a fundamental interaction widely existing in nature, which plays a key role in chemical, physical and biochemical processes.
Ce Zhou +9 more
semanticscholar +1 more source
Hydrated Double Carbonates - A Raman and Infrared Spectroscopic Study [PDF]
, 2007 The Raman spectra of selected double carbonates including pirssonite, gaylussite, shortite and quintinite complemented with infrared spectra have been used to characterise the structure of these carbonate minerals.
Dickfos, Marilla, Frost, Raymond
core +2 more sources
Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions
Crystals, 2020 The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level.
Sławomir J. Grabowski
doaj +1 more source
On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water
Scientific Reports, 2018 In the present work, we introduce two new metrics i.e. hydrogen-bond strength and charge-transfer between the donor/acceptor water molecules as a measure of hydrogen-bond rearrangement dynamics. Further, we also employ a simple model based on energy flux
D. Ojha, K. Karhan, T. Kühne
semanticscholar +1 more source
The 6-vertex model of hydrogen-bonded crystals with bond defects [PDF]
, 1999 It is shown that the percolation model of hydrogen-bonded crystals, which is a 6-vertex model with bond defects, is completely equivalent with an 8-vertex model in an external electric field.
Chin-Kun Hu +11 more
core +1 more source