Towards quantum-based modeling of enzymatic reaction pathways: Application to the acetylholinesterase catalysis

Chemical Physics Letters

Volumn 556, Issue , 2013, Pages 251-255

  Polyakov, Igor V ^a   Grigorenko, Bella L ^a   Moskovsky, Alexander A ^a,b   Pentkovski, Vladimir M ^c   Nemukhin, Alexander V ^a,b  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b EMANUEL INSTITUTE OF BIOCHEMICAL PHYSICS   (Russian Federation)

^c MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLCHOLINESTERASE; COMPUTATIONAL CLUSTER; EMPIRICAL FORCE; ENERGY CALCULATION; ENZYMATIC REACTION; ENZYME-SUBSTRATE COMPLEXES; FRAGMENT MOLECULAR ORBITAL; GEOMETRY OPTIMIZATION; QUANTUM-MECHANICAL TREATMENTS;

CLUSTER COMPUTING; MOLECULAR ORBITALS; QUANTUM THEORY;

CATALYSIS;

EID: 84872327583     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.11.021     Document Type: Article

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