scholarly journals Quantum effects of hydrogen atoms on the dynamical rearrangement of hydrogen-bond networks in liquid water

2010 ◽  
Vol 132 (16) ◽  
pp. 164507 ◽  
Author(s):  
Kim Hyeon-Deuk ◽  
Koji Ando
Keyword(s):  
Hydrogen Bond ◽  
Liquid Water ◽  
Quantum Effects ◽  
Hydrogen Atoms ◽  
Hydrogen Bond Networks

Gelation models of hydrogen bond networks in liquid water

1983 ◽  
Vol 28 (3) ◽  
pp. 1626-1629 ◽  
Author(s):  
H. Eugene Stanley ◽  
Robin L. Blumberg ◽  
Alfons Geiger
Keyword(s):  
Hydrogen Bond ◽  
Liquid Water ◽  
Hydrogen Bond Networks

Topology of the hydrogen bond networks in liquid water at room and supercritical conditions: a small-world structure

2004 ◽  
Vol 390 (1-3) ◽  
pp. 157-161 ◽  
Author(s):  
Vivianni Marques Leite dos Santos ◽  
F.G. Brady Moreira ◽  
Ricardo L. Longo
Keyword(s):  
Hydrogen Bond ◽  
Liquid Water ◽  
Small World ◽  
Supercritical Conditions ◽  
Hydrogen Bond Networks

scholarly journals Impact of nuclear quantum effects on the structural inhomogeneity of liquid water

2019 ◽  
Vol 116 (7) ◽  
pp. 2458-2463 ◽  
Author(s):  
Arian Berger ◽  
Gustavo Ciardi ◽  
David Sidler ◽  
Peter Hamm ◽  
Andrey Shalit
Keyword(s):  
Liquid Water ◽  
Room Temperature ◽  
Freezing Point ◽  
Low Frequency ◽  
Temperature Shift ◽  
Quantum Effects ◽  
Structural Inhomogeneity ◽  
Temperature Dependent ◽  
Hydrogen Bond Networks ◽  
Nuclear Quantum Effects

The 2D Raman–terahertz (THz) response of liquid water is studied in dependence of temperature and isotope substitution (H2O, D2O, and H218O). In either case, a very short-lived (i.e., between 75 and 95 fs) echo is observed that reports on the inhomogeneity of the low-frequency intermolecular modes and hence, on the heterogeneity of the hydrogen bond networks of water. The echo lifetime slows down by about 20% when cooling the liquid from room temperature to the freezing point. Furthermore, the echo lifetime of D2O is 6.5±1% slower than that of H2O, and both can be mapped on each other by introducing an effective temperature shift of ΔT=4.5±1 K. In contrast, the temperature-dependent echo lifetimes of H218O and H2O are the same within error. D2O and H218O have identical masses, yet H218O is much closer to H2O in terms of nuclear quantum effects. It is, therefore, concluded that the echo is a measure of the structural inhomogeneity of liquid water induced by nuclear quantum effects.

scholarly journals Neutron crystal structure of human FPPS complexed with risedronate

2014 ◽  
Vol 70 (a1) ◽  
pp. C1220-C1220
Author(s):  
Takeshi Yokoyama ◽  
Andreas Ostermann ◽  
Mineyuki Mizuguchi ◽  
Nobuo Niimura ◽  
Tobias Schrader ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Neutron Diffraction ◽  
Antitumor Agents ◽  
Structural Characteristics ◽  
Water Soluble ◽  
Water Molecules ◽  
Protonation State ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Hydrogen Bond Networks

Nitrogen-containing bisphosphonates (N-BPs), such as risedronate and zoledronate, are currently used as clinical drug for bone-resorption diseases and are potent inhibitor of farnesyl pyrophosphate synthase (FPPS). The potential of N-BPs as antitumor agents has also been suggested by the several in vitro and in vivo preclinical studies. However, BP drugs limit their therapeutic use to bone-related diseases, because BPs are highly charged and water soluble molecules. X-ray crystallographic analyses of FPPS with N-BPs have revealed that N-BPs bind to FPPS with three magnesium ions and several water molecules. In order to develop a novel FPPS inhibitor, the hydrogen-bond networks formed by FPPS, BPs and water molecules are necessary to be elucidated. To understand the structural characteristics of N-BPs bound to FPPS, including hydrogen atoms and hydration by water, neutron diffraction studies were initiated using BIODIFF at the Heinz Maier-Leibnitz Zentrum (MLZ). FPPS-risedronate complex crystals of approximate dimensions 2.8 × 2.5 × 1.5 mm (~ 3.5 mm3) were obtained by repeated macro-seeding. Monochromatic neutron diffraction data were collected to 2.4 Å resolution with 98.4% overall completeness and 10.7% Rmerge. As a result of X-ray/neutron joint refinment, R and Rfree values for the neutron data were 19.6 and 23.3%, respectively. This neutron structure clearly reveals the protonation state of risedronate, hydration in the inhibitor-binding region. Furthermore, the amide H/D exchange analysis showed that there is a highly rigid region which regulate the structural change upon the binding of the ligands. Here we will discuss the detailed hydrogen-bond network and the protonation state of FPPS and risedronate.

High proton conductivity in a nickel(ii) complex and its hybrid membrane

2019 ◽  
Vol 48 (6) ◽  
pp. 2190-2196 ◽  
Author(s):  
Shuai-Liang Yang ◽  
Yue-Ying Yuan ◽  
Fei Ren ◽  
Chen-Xi Zhang ◽  
Qing-Lun Wang
Keyword(s):  
Hydrogen Bond ◽  
Proton Conductivity ◽  
Hybrid Membrane ◽  
Water Molecules ◽  
Hybrid Membranes ◽  
High Proton Conductivity ◽  
High Proton ◽  
Hydrogen Bond Networks

A novel 2D nickel(ii) complex (1) has been successfully synthesized using a 2,2′-bipyridyl, polycarboxylsulfonate ligand H4SBTC and Ni2+ ions. Owing to the presence of abundant water molecules, hydrogen bond networks and other protons, 1 and its hybrid membranes demonstrate high proton conductivity.

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