Results 61 to 70 of about 2,329,162 (396)
Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes [PDF]
, 2017 A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and ...
arxiv +1 more source
MAS NMR detection of hydrogen bonds for protein secondary structure characterization [PDF]
, 2020 Hydrogen bonds are essential for protein structure and function, making experimental access to long-range interactions between amide protons and heteroatoms invaluable. Here we show that measuring distance restraints involving backbone hydrogen atoms and
Friedrich, Daniel +3 more
core +1 more source
Effect of Hydrogen Bonds on the Dielectric Properties of Interfacial Water.
Langmuir, 2019 The dielectric constant for water is reduced under confinement. Although this phenomenon is well known, the underlying physical mechanism for the reduction is still in debate.
Sleeba Varghese +3 more
semanticscholar +1 more source
Acta Crystallographica Section E, 2012 The title compound, 2C2H8N+·C30H12N2O122−·2H2O, comprises dimethylammonium cations, 3,3′-dicarboxy-5,5′-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6,13-diyl ...
Lan-Ping Xu, Lan Qin, Lei Han
doaj +1 more source
Hydrogen bonding interactions of benzylidene type Schiff bases studied by vibrational spectroscopic and computational methods [PDF]
, 2003 The structural features of four benzylidene type Schiff bases [(E)-benzaldehyde-N-phenyl imine, (A) (E)-2-hydroxybenzaldehyde-N-phenyl imine (B) (E)-benzaldehyde-N-2-hydroxyphenyl imine (C) (E)-2-hydroxybenzaldehyde-N-2-hydroxyphenyl imine (D)] were ...
Aakeroy +27 more
core +1 more source
A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water [PDF]
, 2017 It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects.
arxiv +1 more source
Quasi-one-dimensional hydrogen bonding in nanoconfined ice [PDF]
arXiv, 2023 The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in properties significantly different from bulk water.
arxiv
Supercritical Water is not Hydrogen Bonded [PDF]
Angewandte Chemie, 2020 AbstractThinking about water is inextricably linked to hydrogen bonds, which are highly directional in character and determine the unique structure of water, in particular its tetrahedral H‐bond network. Here, we assess if this common connotation also holds for supercritical water.
Philipp Schienbein, Dominik Marx
openaire +5 more sources
Hydrogen Bonds: Simple after All?
Biochemistry, 2018 Hydrogen bonds play integral roles in biological structure, function, and conformational dynamics and are fundamental to life as it has evolved on Earth. However, our understanding of these fundamental and ubiquitous interactions has seemed fractured and
D. Herschlag, M. Pinney
semanticscholar +1 more source
Characterization of fungal carbonyl sulfide hydrolase belonging to clade D β‐carbonic anhydrase
FEBS Letters, EarlyView.Here, we performed a functional analysis of the fungal enzymes belonging to clade D of the β‐class carbonic anhydrase family (β‐D‐CA). The β‐D‐CAs in the basidiomycete Gloeophyllum trabeum and the ascomycete Trichoderma harzianum showed very low activity in the hydration of CO2 but exhibited high activity in the hydrolysis of carbonyl sulfide (COS ...
Ryuka Iizuka +6 more
wiley +1 more source