Do quantum mechanical energies calculated for small models of protein-active sites converge

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11793-11800

  Hu, Lihong ^a   Eliasson, Jenny ^a   Heimdal, Jimmy ^a   Ryde, Uif ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; BURIED CHARGES; CHARGED GROUPS; COMPUTATIONAL MODELING; DIELECTRIC CONSTANTS; ENERGY DIFFERENCES; ENZYME REACTION; HYDROGENASES; NET ENERGY; NEUTRAL GROUPS; PROTON TRANSFER REACTIONS; QUANTUM MECHANICAL ENERGY; QUANTUM MECHANICAL METHOD; REACTION ENERGY; TEST CASE;

ENZYMES; PROTON TRANSFER;

ATOMS;

HYDROGENASE; NICKEL IRON HYDROGENASE; NICKEL-IRON HYDROGENASE; PROTEIN; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DESULFOVIBRIO; ENZYME ACTIVE SITE; ENZYMOLOGY; METABOLISM; QUANTUM THEORY;

CATALYTIC DOMAIN; DESULFOVIBRIO; HYDROGENASE; MODELS, MOLECULAR; PROTEINS; PROTONS; QUANTUM THEORY;

EID: 70350432531     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9029024     Document Type: Article

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