On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

Journal of Computational Chemistry

Volumn 33, Issue 4, 2012, Pages 363-378

  Meier, Katharina ^a   Thiel, Walter ^b   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

BLUF; boundary conditions; force field; molecular dynamics; OM3; QM MM

Indexed keywords

ANDERSONS; BIOMOLECULAR PROCESS; BLUE LIGHT; BLUE-LIGHT PHOTORECEPTORS; BLUF; DARK STATE; ENERGETIC PROPERTIES; ENZYMATIC REACTION; FORCE FIELDS; MD SIMULATION; MOLECULAR MODELS; OM3; PERIODIC BOUNDARY CONDITIONS; PHOTOCYCLES; QM/MM; QM/MM CALCULATIONS; QM/MM MD SIMULATIONS; QUANTUM-CLASSICAL; X-RAY STRUCTURE;

HAMILTONIANS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PROTEINS; REACTION KINETICS;

BOUNDARY CONDITIONS;

EID: 84855667383     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21962     Document Type: Article

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