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https://libjncir.jncasr.ac.in/xmlui/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: | https://libjncir.jncasr.ac.in/xmlui/10572/2368 |
| ISSN: | 0009-2614 |
| Appears in Collections: | Research Articles (Balasubramanian Sundaram) |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 79.pdf Restricted Access | 1.1 MB | Adobe PDF | View/Open Request a copy |
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