1. JNCiR :: JNCASR Institutional Repository
  2. Chemistry and Physics of Materials Unit (CPMU)
  3. Faculty Publications (CPMU)
  4. Balasubramanian Sundaram
  5. Research Articles (Balasubramanian Sundaram)
Please use this identifier to cite or link to this item: https://libjncir.jncasr.ac.in/xmlui/handle/10572/2368
Full metadata record
DC FieldValueLanguage
dc.contributor.authorKarmakar, Tarak
dc.contributor.authorBalasubramanian, Sundaram
dc.date.accessioned2017-02-21T06:58:34Z-
dc.date.available2017-02-21T06:58:34Z-
dc.date.issued2014
dc.identifier.citationKarmakar, 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.2014.08.041en_US
dc.identifier.citationChemical Physics Lettersen_US
dc.identifier.citation613en_US
dc.identifier.issn0009-2614
dc.identifier.urihttps://libjncir.jncasr.ac.in/xmlui/10572/2368-
dc.descriptionRestricted Accessen_US
dc.description.abstractQuantum 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.uri1873-4448en_US
dc.description.urihttp://dx.doi.org/10.1016/j.cplett.2014.08.041en_US
dc.language.isoEnglishen_US
dc.publisherElsevier Science Bven_US
dc.rights@Elsevier Science Bv, 2014en_US
dc.subjectPhysical Chemistryen_US
dc.subjectAtomic, Molecular & Chemical Physicsen_US
dc.subjectPotential-Energy Surfacesen_US
dc.subjectDer-Waals Complexesen_US
dc.subjectHydrogen-Peroxideen_US
dc.subjectMolecular-Dynamicsen_US
dc.subjectSignaling Moleculeen_US
dc.subjectOxalate Oxidaseen_US
dc.subjectActive-Siteen_US
dc.subjectOxidationen_US
dc.subjectDften_US
dc.subjectCo2en_US
dc.titleElucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculationsen_US
dc.typeArticleen_US
Appears in Collections:Research Articles (Balasubramanian Sundaram)

Files in This Item:
File Description SizeFormat 
79.pdf
  Restricted Access		1.1 MBAdobe PDFView/Open Request a copy
Show simple item record


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.