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Volumn 23, Issue 12, 2009, Pages 837-843

Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: Dependence of results on simulation length

Author keywords

MD simulations; QM MM; Quantum mechanical; Relative solvation free energies; Starting configurations; Thread method

Indexed keywords

ACETONE; AMINO ACIDS; CALCULATIONS; ETHANE; FREE ENERGY; PERTURBATION TECHNIQUES; QUANTUM THEORY; SOLVATION;

EID: 76449112562     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-009-9300-5     Document Type: Article
Times cited : (7)

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