Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2368
Title: Elucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculations
Authors: Karmakar, Tarak
Balasubramanian, Sundaram
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Potential-Energy Surfaces
Der-Waals Complexes
Hydrogen-Peroxide
Molecular-Dynamics
Signaling Molecule
Oxalate Oxidase
Active-Site
Oxidation
Dft
Co2
Issue Date: 2014
Publisher: Elsevier Science Bv
Citation: Karmakar, T; Balasubramanian, S, Elucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculations. Chemical Physics Letters 2014, 613, 5-9, http://dx.doi.org/10.1016/j.cplett.2014.08.041
Chemical Physics Letters
613
Abstract: Quantum chemical calculations have been carried out to investigate the interaction motifs of H2O2 with polar amino acid residues. Binding energies obtained from gas phase and continuum solvent phase calculations range between 2 and 30 kcal/mol. H2O2 interacts with the side chain of polar amino acids chiefly through the formation of hydrogen bonds. The -CH group in side chains of a few residues provides additional stabilization to H2O2. (C) 2014 Elsevier B. V. All rights reserved.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2368
ISSN: 0009-2614
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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