QM/MM free-energy simulations of reaction in serratia marcescens chitinase b reveal the protonation state of asp142 and the critical role of tyr214

Journal of Physical Chemistry B

Volumn 118, Issue 18, 2014, Pages 4771-4783

  Jitonnom, Jitrayut ^a   Limb, Michael A L ^b   Mulholland, Adrian J ^b  

^a UNIVERSITY OF PHAYAO   (Thailand)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; ESTERIFICATION; FREE ENERGY; GLYCOSYLATION; MOLECULAR DYNAMICS; MOLECULAR MODELING; PROTONATION; REACTION KINETICS;

ELECTROSTATIC STABILIZATION; FREE-ENERGY SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; PROTONATION STATE; QUANTUM MECHANICS/MOLECULAR MECHANICS; RATE DETERMINING STEP; RELATIVE ENERGIES; SERRATIA MARCESCENS;

REACTION INTERMEDIATES;

ASPARTIC ACID; CHIB PROTEIN, SERRATIA MARCESCENS; CHITINASE; OXAZOLE DERIVATIVE; PROTON; TYROSINE;

CHEMISTRY; ENZYME SPECIFICITY; ENZYMOLOGY; GLYCOSYLATION; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; QUANTUM THEORY; SERRATIA MARCESCENS;

ASPARTIC ACID; CHITINASE; GLYCOSYLATION; MOLECULAR DYNAMICS SIMULATION; OXAZOLES; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; SERRATIA MARCESCENS; SUBSTRATE SPECIFICITY; TYROSINE;

EID: 84900331141     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp500652x     Document Type: Article

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