Computational study on compound i redox-active species in horseradish peroxydase enzyme: Conformational fluctuations and solvation effects

Journal of Physical Chemistry B

Volumn 114, Issue 20, 2010, Pages 6817-6824

  Zazza, Costantino ^a   Palma, Amedeo ^b   Sanna, Nico ^a   Tatoli, Simone ^a,c   Aschi, Massimiliano ^d  

^a CASPUR   (Italy)

^b CNR   (Italy)

^c SAPIENZA UNIVERSITY OF ROME   (Italy)

^d UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ENZYMES; MACHINERY; MOLECULAR DYNAMICS; MOLECULES; PHOSPHATASES; PORPHYRINS; QUANTUM THEORY; SPIN DYNAMICS;

BIOLOGICAL CHANNELS; BIOLOGICAL ENVIRONMENTS; BULK MOLECULES; BULK SOLVENTS; COMBINED EFFECT; COMPOUND I; COMPUTATIONAL STUDIES; CONFORMATIONAL FLUCTUATIONS; DIRECT LINKS; DISTAL HISTIDINE; ENERGY DIFFERENCES; ENERGY VARIATIONS; GASPHASE; HORSE-RADISH PEROXIDASE; IN-LINE; KINETIC BARRIER; LOW-LYING STATE; MAGNETIC STATE; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE CONTINUUMS; REDOX-ACTIVE; SOLVATION EFFECT; SPIN MULTIPLICITY; SPIN STATE; STATE OF THE ART; STRUCTURAL CHANNELS; SUPRAMOLECULAR ASSEMBLIES; THERMAL FLUCTUATIONS; TIME-SCALES; WATER MOLECULE;

CONFORMATIONS;

EID: 77952734976     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp101033w     Document Type: Article

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