Improved constrained optimization method for reaction-path determination in the generalized hybrid orbital quantum mechanical/molecular mechanical calculations

Journal of Chemical Physics

Volumn 138, Issue 4, 2013, Pages

  Jung, Jaewoon ^a,b   Re, Suyong ^b   Sugita, Yuji ^b   Ten No, Seiichiro ^a  

^a KOBE UNIVERSITY   (Japan)

^b RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DIPEPTIDES; CHORISMATE MUTASE; CONSERVATIVE FORCE; CONSTRAINED OPTIMIZATION METHODS; ENERGY MINIMA; ENZYME REACTION; EXPERIMENTAL VALUES; GENERALIZED HYBRID ORBITALS; IMPROVED CONVERGENCE; LAGRANGIAN; NUDGED ELASTIC BAND; PHOSPHORYL TRANSFER REACTIONS; PROTEIN KINASE; QM/MM CALCULATIONS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; REACTION ENERGY BARRIERS; REACTION PATHS; REARRANGEMENT REACTIONS; SECOND ORDERS; STRING METHODS; TARGET FUNCTIONS;

AMINO ACIDS; CATALYSIS; CONSTRAINED OPTIMIZATION; ENZYMES; MOLECULAR MODELING; ORBITAL CALCULATIONS;

ITERATIVE METHODS;

EID: 84873575678     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4775812     Document Type: Article

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