Results 31 to 40 of about 2,649,388 (257)
Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study [PDF]
, 2016 A Car–Parrinello molecular dynamics simulation was performed to investigate the local tetrahedral order, molecular dipole fluctuations and their interrelation with hydrogen bonding in liquid water.
Guàrdia Manuel, Elvira +2 more
core +2 more sources
, 2007 A two-dimensional square-lattice model for the formation of secondary structures in proteins, the hydrogen-bonding model, is extended to include the effects of solvent quality.
Foster, D P, Pinettes, C
core +2 more sources
FEBS Letters, EarlyView.In modular polyketide synthases, the dehydratase (DH) domain catalyzes the dehydration reaction of the β‐hydroxyacyl unit attached to the cognate acyl carrier protein (ACP) domain. However, it is unclear how DH interacts with ACP during the reaction. In this study, we identified DH–ACP interface residues, providing the first detailed insights into DH ...
Kaede Kotagiri +8 more
wiley +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
Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains
, 2006 Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method.
A. Szabo +14 more
core +1 more source
Improving the mesomorphic behaviour of supramolecular liquid crystals by resonance-assisted hydrogen bonding [PDF]
, 2019 A systematic structure-property relationship study on hydrogen-bonded liquid crystals was performed, revealing the impact of resonance-assisted hydrogen bonds (RAHBs) on the self-assembling behavior of the supramolecular architecture.
Daniliuc C. +6 more
core +1 more source
Functional variation among LPMOs revealed by the inhibitory effects of cyanide and buffer ions
FEBS Letters, EarlyView.This study addresses the inhibition of lytic polysaccharide monooxygenases (LPMOs) by cyanide and explains how and why the magnitude of observed inhibitory effects depends on the way LPMO reactions are setup and on the type of LPMO. Enzymes known as lytic polysaccharide monooxygenases (LPMOs) are mono‐copper polysaccharide‐degrading peroxygenases that ...
Ole Golten +10 more
wiley +1 more source
FEBS Letters, EarlyView.LHCPs are transported to the thylakoid membrane via the (cp)SRP pathway. This process involves a transit complex of (cp)SRP43, (cp)SRP54 and LHCP, which interacts with (cp)FtsY and Alb3 at the membrane. GTP hydrolysis by (cp)SRP54 and (cp)FtsY triggers complex dissociation.
Victor Zegarra +7 more
wiley +1 more source
Differential Hydrogen Bonding in Human CYP17 Dictates Hydroxylation versus Lyase Chemistry [PDF]
, 2013 Consequences of alternative H-bonding: Raman spectra of oxygenated intermediates of Nanodisc-incorporated human CYP17 in the presence of natural substrates (pregnenolone and progesterone) directly confirm that substrate structure effectively alters ...
Gregory, Michael +3 more
core +2 more sources