QM/MM Alchemical free energy simulations. Challenges and recent developments

Annual Reports in Computational Chemistry

Volumn 6, Issue C, 2010, Pages 51-62

  Yang, Wei ^a   Cui, Qiang ^b   Min, Donghong ^a   Li, Hongzhi ^a  

^a FLORIDA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

Alchemical free energy simulation; Combined quantum mechanical molecular mechanical potential; Conformational sampling; Generalized ensemble simulation; Long range electrostatic interaction

Indexed keywords

EID: 77955766844     PISSN: 15741400     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S1574-1400(10)06004-4     Document Type: Article

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