TITLE

Resolving hydrogen binding sites by pressure—A first-principles prediction for ZnO

AUTHOR(S)
Limpijumnong, Sukit; Zhang, S. B.
PUB. DATE
April 2005
SOURCE
Applied Physics Letters;4/11/2005, Vol. 86 Issue 15, p151910
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The binding sites and vibrational frequencies ω of H in ZnO are studied by first-principles total-energy calculations. In the past, different experiments have observed different primary H vibrational modes, making the comparison with theory, and hence the identification of the most favorable H site, difficult. Here, we show that by applying a hydrostatic pressure, one should be able to make an unambiguous distinction, in particular, between the bond center sites and antibonding sites. This is because ω should increase with pressure for the former but decrease for the latter with the magnitude of calculated slopes about 4 cm-1/GPa, which should be large enough to measure.
ACCESSION #
17185431

 

Related Articles

  • Relationship between binding site and pressure dependence for defect-hydrogen complexes in ZnO. Wardle, M. G.; Goss, J. P.; Briddon, P. R. // Applied Physics Letters;6/26/2006, Vol. 88 Issue 26, p261906 

    The effect of hydrostatic pressure on local vibrational modes of hydrogen defects in ZnO has been studied by first-principles methods. We find that the sign and magnitude of the frequency shift rate are strongly dependent on the local environment. In the case of isolated hydrogen, the bond...

  • Quantum Chemical Study of Agonist-Receptor Vibrational Interactions for Activation of the Glutamate Receptor1. Kubo, Minoru; Odai, Kei; Sugimoto, Tohru; Ito, Etsuro // Journal of Biochemistry;2001, Vol. 129 Issue 6, p869 

    To understand the mechanism of activation of a receptor by its agonist, the excitation and relaxation processes of the vibrational states of the receptor should be examined. As a first approach to this problem, we calculated the normal vibrational modes of agonists (glutamate and kainate) and an...

  • Computational studies of the binding modes of A2A adenosine receptor antagonists. Y. Ye; J. Wei; X. Dai; Q. Gao // Amino Acids;Aug2008, Vol. 35 Issue 2, p389 

    Summary.  A molecular docking study was performed on several structurally diverse A2A AR antagonists, including xanthines, and non-xanthine type antagonists to investigate their binding modes with A2A adenosine receptor (AR), one of the four subtypes of AR, which is currently of great...

  • Exploration of the binding of curcumin analogues to human P450 2C9 based on docking and molecular dynamics simulation. Shi, Rongwei; Wang, Yin; Zhu, Xiaolei; Lu, Xiaohua // Journal of Molecular Modeling;Jun2012, Vol. 18 Issue 6, p2599 

    Molecular docking and molecular dynamics (MD) simulations are used to investigate the interactions of curcumin analogues (CAs) with human cytochrome P450 2 C9 (CYP2C9 or 2 C9) and the conformations of their binding sites. In order to examine conformations of CAs/2 C9 and interaction...

  • Exploring the copper(II)-aminotriazole complex-binding sites of human serum albumin. Yang, Lijun; He, Lian; Zhang, Jing; An, Shuai; Zhang, Lei // Journal of Biological Inorganic Chemistry;Sep2015, Vol. 20 Issue 6, p1059 

    The potential impact on human exposure to aminotriazole (ATA) and heavy metal in the environment becomes a concerning issue. In the current study, a water-soluble Cu(II)-aminotriazole complex [Cu(II)-ATA] was synthesized. To explore the binding mechanism of the complex with human serum albumin...

  • New Insights into the Role of T3 Loop in Determining Catalytic Efficiency of GH28 Endo-Polygalacturonases. Tu, Tao; Meng, Kun; Luo, Huiying; Turunen, Ossi; Zhang, Lujia; Cheng, Yanli; Su, Xiaoyun; Ma, Rui; Shi, Pengjun; Wang, Yaru; Yang, Peilong; Yao, Bin // PLoS ONE;9/1/2015, Vol. 10 Issue 9, p1 

    Intramolecular mobility and conformational changes of flexible loops have important roles in the structural and functional integrity of proteins. The Achaetomium sp. Xz8 endo-polygalacturonase (PG8fn) of glycoside hydrolase (GH) family 28 is distinguished for its high catalytic activity (28,000...

  • Interaction of 4-Nitroaniline with Serum Albumin. Yanqiu LIANG; Ying ZHANG // Applied Mechanics & Materials;2014, Issue 522-524, p337 

    Bovine serum albumin (BSA) and human serum albumin (HSA) interaction with 4-nitroaniline were investigated by fluorescence spectroscopy respectively. 4-Nitroaniline can strongly quench intrinsic fluorescence of BSA and HSA. 4-Nitroaniline exhibits a high affinity to bovine and human serum...

  • Pyrene: Hydrogenation, hydrogen evolution, and Ï€-band model. Rasmussen, Jakob Arendt; Henkelman, Graeme; Hammer, Bjo\rk // Journal of Chemical Physics;4/28/2011, Vol. 134 Issue 16, p164703 

    We present a theoretical investigation of the hydrogenation of pyrene and of the subsequent molecular hydrogen evolution. Using density functional theory (DFT) at the GGA-PBE level, the chemical binding of atomic hydrogen to pyrene is found to be exothermic by up to 1.6 eV with a strong site...

  • Cooperative interactions of hydrogen bonds in proton-transfer processes involving water molecules. Simulation of biochemical systems. Isaev, A. N. // Russian Journal of General Chemistry;Apr2008, Vol. 78 Issue 4, p704 

    Quantum-chemical calculations of molecular complexes simulating the proton channel of influenza A virus and the proton-transfer system of the active site of carboanhydrase enzyme were performed. These complexes comprise a proton-donor and a proton-acceptor groups bridged by a chain of water...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics