Energy triplets for writing epigenetic marks: insights from QM/MM freeenergy simulations of protein lysine methyltransferases

Chemistry - A European Journal

Volumn 15, Issue 46, 2009, Pages 12596-12599

  Xu, Qin ^a   Chu, Yu Zhuo ^a   Guo, Hao Bo ^a   Smith, Jeremy C ^a,b   Guo, Hong ^a,b  

^a UNIVERSITY OF TENNESSEE   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Density functional calculations; Enzyme catalysis; Free energy simulations; Histone lysine methylation; Quantum chemistry

Indexed keywords

DENSITY-FUNCTIONAL CALCULATIONS; ENERGY PROFILE; ENZYME CATALYSIS; FREE-ENERGY SIMULATION; HISTONE LYSINE METHYLATION; METHYL TRANSFERS; METHYLTRANSFERASES; MOLECULAR DYNAMICS METHODS; POTENTIAL OF MEAN FORCE; PRODUCT SPECIFICITY; QM/MM MD; QM/MM MD SIMULATIONS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; REACTION COORDINATES; STOCHASTIC BOUNDARIES; UMBRELLA SAMPLING; WEIGHTED HISTOGRAM ANALYSIS METHOD;

ALKYLATION; AMINO ACIDS; CATALYSIS; ENZYMES; IONIC STRENGTH; METHYLATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; QUANTUM THEORY; REACTION KINETICS;

FREE ENERGY;

LYSINE; PROTEIN METHYLTRANSFERASE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME SPECIFICITY; GENETIC EPIGENESIS; GENETICS; METABOLISM; MUTATION; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

EPIGENESIS, GENETIC; LYSINE; MODELS, MOLECULAR; MUTATION; PROTEIN CONFORMATION; PROTEIN METHYLTRANSFERASES; QUANTUM THEORY; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 71549139127     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200902297     Document Type: Article

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