Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities

Chemical Physics Letters

Volumn 530, Issue , 2012, Pages 1-9

  Janowski, Tomasz ^a   Wolinski, Krzysztof ^b   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b MARIA CURIE SK ODOWSKA UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; COMPUTATIONAL TIME; DIPEPTIDE; ELECTRIC MOMENTS; ENERGY ERROR; FLEXIBLE MOLECULES; FOUR-ORDER; HYPER-POLARIZABILITY; LONG RANGE; MONTE CARLO PROGRAMS; MONTE CARLO SIMULATION; MULTIPOLES; POLAR ENVIRONMENTS; POLARIZABILITIES; QUANTUM CALCULATION; STANDARD DEVIATION; THERMODYNAMIC SIMULATIONS; ULTRA-FAST;

AMINO ACIDS; ELECTRIC FIELDS; MOLECULAR MODELING; PEPTIDES;

MONTE CARLO METHODS;

EID: 84858001420     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.01.008     Document Type: Article

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