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Elucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculations
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| dc.contributor.author | Karmakar, Tarak
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| dc.contributor.author | Balasubramanian, Sundaram
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| dc.date.accessioned | 2017-02-21T06:58:34Z | |
| dc.date.available | 2017-02-21T06:58:34Z | |
| dc.date.issued | 2014 | |
| dc.identifier.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 | en_US |
| dc.identifier.citation | Chemical Physics Letters | en_US |
| dc.identifier.citation | 613 | en_US |
| dc.identifier.issn | 0009-2614 | |
| dc.identifier.uri | https://libjncir.jncasr.ac.in/xmlui/10572/2368 | |
| dc.description | Restricted Access | en_US |
| dc.description.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. | en_US |
| dc.description.uri | 1873-4448 | en_US |
| dc.description.uri | http://dx.doi.org/10.1016/j.cplett.2014.08.041 | en_US |
| dc.language.iso | English | en_US |
| dc.publisher | Elsevier Science Bv | en_US |
| dc.rights | @Elsevier Science Bv, 2014 | en_US |
| dc.subject | Physical Chemistry | en_US |
| dc.subject | Atomic, Molecular & Chemical Physics | en_US |
| dc.subject | Potential-Energy Surfaces | en_US |
| dc.subject | Der-Waals Complexes | en_US |
| dc.subject | Hydrogen-Peroxide | en_US |
| dc.subject | Molecular-Dynamics | en_US |
| dc.subject | Signaling Molecule | en_US |
| dc.subject | Oxalate Oxidase | en_US |
| dc.subject | Active-Site | en_US |
| dc.subject | Oxidation | en_US |
| dc.subject | Dft | en_US |
| dc.subject | Co2 | en_US |
| dc.title | Elucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculations | en_US |
| dc.type | Article | en_US |
