Understanding product specificity of protein lysine methyltransferases from QM/MM molecular dynamics and free energy simulations: The effects of mutation on SET7/9 beyond the Tyr/Phe switch

Journal of Chemical Information and Modeling

Volumn 52, Issue 2, 2012, Pages 449-456

  Yao, Jianzhuang ^a   Chu, Yuzhuo ^a   An, Ran ^a   Guo, Hong ^a  

^a UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; COMPUTATIONAL CHEMISTRY; MOLECULAR DYNAMICS; MOLECULAR MODELING; QUANTUM THEORY; REACTION KINETICS;

CATALYTIC EFFICIENCIES; COMPUTATIONAL STUDIES; DYNAMIC INFORMATION; FREE ENERGY SIMULATIONS; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCE; PRODUCT SPECIFICITY; QUANTUM MECHANICAL/MOLECULAR MECHANICAL;

FREE ENERGY;

HISTONE LYSINE METHYLTRANSFERASE; PHENYLALANINE; SETD7 PROTEIN, HUMAN; TYROSINE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; ENZYME SPECIFICITY; GENETICS; HUMAN; METABOLISM; MISSENSE MUTATION; MOLECULAR DYNAMICS; THERMODYNAMICS;

COMPUTER SIMULATION; HISTONE-LYSINE N-METHYLTRANSFERASE; HUMANS; MOLECULAR DYNAMICS SIMULATION; MUTATION, MISSENSE; PHENYLALANINE; SUBSTRATE SPECIFICITY; THERMODYNAMICS; TYROSINE;

EID: 84857562890     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200364m     Document Type: Conference Paper

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