Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations

Biochemistry

Volumn 53, Issue 30, 2014, Pages 5034-5041

  Bayse, Craig A ^a   Merz, Kenneth M ^b,c  

^a OLD DOMINION UNIVERSITY   (United States)

^b Department of Chemistry Quantum Theory Project University of Florida ^*  (United States)

^c MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYLATION; BIOSYNTHESIS; MOLECULAR DYNAMICS; SUBSTRATES;

ACTIVATION BARRIERS; BIOSYNTHETIC PATHWAY; CLASSICAL MOLECULAR DYNAMICS; CLASSICAL MOLECULAR MECHANICS; MOLECULAR DYNAMICS SIMULATIONS; NATURALLY OCCURRING; POTENTIAL OF MEAN FORCE; QUANTUM MECHANICS/MOLECULAR MECHANICS;

MOLECULAR MODELING;

4 HYDROXYPHENYLPYRUVIC ACID; 4-HYDROXYPHENYLPYRUVIC ACID; CLOROBIOCIN; DIMETHYLALLYLTRANSFERASE; DRUG DERIVATIVE; MAGNESIUM; NOVOBIOCIN; PHENYLPYRUVIC ACID;

ARTICLE; CHEMISTRY; ENZYME ACTIVE SITE; METABOLISM; MOLECULAR DYNAMICS; PHYSIOLOGY; PRENYLATION; QUANTUM THEORY; SIGNAL TRANSDUCTION; STATIC ELECTRICITY; X RAY CRYSTALLOGRAPHY;

CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; DIMETHYLALLYLTRANSTRANSFERASE; MAGNESIUM; MOLECULAR DYNAMICS SIMULATION; NOVOBIOCIN; PHENYLPYRUVIC ACIDS; PRENYLATION; QUANTUM THEORY; SIGNAL TRANSDUCTION; STATIC ELECTRICITY;

EID: 84905692990     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi500531p     Document Type: Article

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