Unique QM/MM potential energy surface exploration using microiterations

International Journal of Quantum Chemistry

Volumn 111, Issue 13, 2011, Pages 3339-3346

  Melaccio, Federico ^a   Olivucci, Massimo ^a,b   Lindh, Roland ^c   Ferré, Nicolas ^d  

^a UNIVERSITY OF SIENA   (Italy)

^b BOWLING GREEN STATE UNIVERSITY   (United States)

^c UPPSALA UNIVERSITY   (Sweden)

^d AIX MARSEILLE UNIVERSITY   (France)

Author keywords

microiterations; QM MM; rhodopsin

Indexed keywords

APPROXIMATE HESSIANS; EFFICIENCY LIMITATIONS; ELECTROSTATIC POTENTIALS; ENERGY SURFACE; GEOMETRY OPTIMIZATION; MICROITERATIONS; MULTI REFERENCE; QM/MM; QM/MM METHOD; QUANTUM MECHANICAL; RHODOPSIN; SECOND ORDERS; SIMPLE SYSTEM; WATER MOLECULE; WHOLE SYSTEMS;

OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; WATER ABSORPTION;

POTENTIAL ENERGY SURFACES;

EID: 79961008644     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23067     Document Type: Article

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