The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations

Archives of Biochemistry and Biophysics

Volumn 500, Issue 1, 2010, Pages 37-44

  Vidossich, Pietro ^a,b   Alfonso Prieto, Mercedes ^a,b   Carpena, Xavi ^c   Fita, Ignacio ^c   Loewen, Peter C ^d   Rovira, Carme ^a,b,e  

^a UNIVERSITY OF BARCELONA   (Spain)

^b Institut de Quimica Teorica i Computacional IQTCUB   (Spain)

^c INSTITUTE FOR RESEARCH IN BIOMEDICINE   (Spain)

^d UNIVERSITY OF MANITOBA   (Canada)

^e INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

Ab initio molecular dynamics; Catalases; Density functional theory; Enzyme catalysis; Hydroperoxidases; Peroxidases

Indexed keywords

CATALASE; HEME HYDROPEROXIDASE; PEROXIDASE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; CATALYSIS; ENZYME ACTIVITY; ENZYME ANALYSIS; ENZYME CONFORMATION; ENZYME MECHANISM; ENZYME STRUCTURE; HUMAN; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; REVIEW; SIMULATION; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

EID: 77954309915     PISSN: 00039861     EISSN: 10960384     Source Type: Journal    
DOI: 10.1016/j.abb.2010.04.021     Document Type: Review

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