Computation of the binding affinities of catechol-O-methyltransferase inhibitors: Multisubstate relative free energy calculations

Journal of Computational Chemistry

Volumn 33, Issue 9, 2012, Pages 970-986

  Nuno Palma, P ^a   João Bonifácio, Maria ^a   Isabel Loureiro, Ana ^a   Soares Da Silva, Patrício ^a  

^a DEPARTMENT OF RESEARCH AND DEVELOPMENT   (Portugal)

Author keywords

BIA 9 1067; COMT inhibitor; free energy perturbation; multisubstate free energy calculations; Parkinson's disease; protein ligand binding affinity

Indexed keywords

ALKYLATION; BINDING ENERGY; DISEASE CONTROL; DISSOCIATION; ENZYME INHIBITION; LIGANDS; NEURODEGENERATIVE DISEASES; PERTURBATION TECHNIQUES; PHENOLS; RATE CONSTANTS;

BIA 9-1067; COMT INHIBITORS; FREE ENERGY PERTURBATION; MULTISUBSTATE FREE ENERGY CALCULATIONS; PARKINSON'S DISEASE; PROTEIN-LIGAND BINDING AFFINITIES;

FREE ENERGY;

EID: 84857452205     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22926     Document Type: Article

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