Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

Proceedings of the National Academy of Sciences of the United States of America

Volumn 111, Issue 52, 2014, Pages 18454-18459

  Wang, Lu ^a   Fried, Stephen D ^a   Boxer, Steven G ^a   Markland, Thomas E ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

Ab initio path integral molecular dynamics; Enzyme; Hydrogen bonding; Nuclear quantum effects; Proton delocalization

Indexed keywords

HYDROGEN; ISOTOPE; PROTON; STEROID DELTA ISOMERASE; TYROSINE; BACTERIAL PROTEIN;

AB INITIO CALCULATION; ACID DISSOCIATION CONSTANT; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL ENVIRONMENT; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; ENZYME ACTIVE SITE; ENZYME PURIFICATION; ENZYME STABILITY; HYDROGEN BOND; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN EXPRESSION; PROTON TRANSPORT; PSEUDOMONAS PUTIDA; QUANTUM MECHANICS; STATIC ELECTRICITY; CHEMISTRY; ENZYMOLOGY; GENETICS;

BACTERIAL PROTEINS; CATALYTIC DOMAIN; HYDROGEN BONDING; PSEUDOMONAS PUTIDA; STEROID ISOMERASES;

EID: 84924308732     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1417923111     Document Type: Article

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