Literature DB >> 17653374

The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study.

Jordi Ribas-Ariño1, Juan J Novoa.   

Abstract

By performing CASPT2 calculations, the lowest energy pathway for oxygen addition to an isolated heme center of a heme-protein is evaluated and found to be reversible (the oxyheme compound is just 14.9 kcal mol(-1) more stable than the deoxyheme + O(2) reactants, and the energy barriers to dissociation are even smaller).

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Year:  2007        PMID： 17653374     DOI： 10.1039/b704871h

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  5 in total

1.  Iron L-edge X-ray absorption spectroscopy of oxy-picket fence porphyrin: experimental insight into Fe-O2 bonding.

Authors:  Samuel A Wilson; Thomas Kroll; Richard A Decreau; Rosalie K Hocking; Marcus Lundberg; Britt Hedman; Keith O Hodgson; Edward I Solomon
Journal:  J Am Chem Soc       Date:  2013-01-10       Impact factor: 15.419

2.  Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations.

Authors:  Sason Shaik; Hui Chen
Journal:  J Biol Inorg Chem       Date:  2011-03-04       Impact factor: 3.358

3.  Renormalization of myoglobin-ligand binding energetics by quantum many-body effects.

Authors:  Cédric Weber; Daniel J Cole; David D O'Regan; Mike C Payne
Journal:  Proc Natl Acad Sci U S A       Date:  2014-04-09       Impact factor: 11.205

4.  Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex.

Authors:  Nadia Ben Amor; Adrien Soupart; Marie-Catherine Heitz
Journal:  J Mol Model       Date:  2017-02-04       Impact factor: 1.810

Review 5.  Binding and docking interactions of NO, CO and O₂in heme proteins as probed by density functional theory.

Authors:  Vangelis Daskalakis; Constantinos Varotsis
Journal:  Int J Mol Sci       Date:  2009-09-22       Impact factor: 6.208
  5 in total

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