Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

Annual Review of Physical Chemistry

Volumn 59, Issue , 2008, Pages 573-601

  Hu, Hao ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

Enzyme catalysis; Enzyme proficiency; Multiscale method; Potential of mean force; QM MM; Solution reaction

Indexed keywords

ACTIVATION ENERGY; BIOLOGICAL SYSTEMS; CHEMICAL REACTIONS; MOLECULAR MECHANICS;

ENZYME PROFICIENCY; PHASE-SPACE SAMPLING;

QUANTUM THEORY;

ENZYME;

BIOLOGICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; METABOLISM; QUANTUM THEORY; REVIEW; SOLUTION AND SOLUBILITY;

COMPUTER SIMULATION; ELECTROSTATICS; ENZYMES; MODELS, BIOLOGICAL; QUANTUM THEORY; SOLUTIONS;

EID: 43949083733     PISSN: 0066426X     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev.physchem.59.032607.093618     Document Type: Article

References (151)