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Force fields binding free energy prediction

The LIE method has also been used with continuum electrostatic methods. Nicolotti et al. (27) have published a nice report on this use of the LIE method for screening benzamidine inhibitors of thrombin. Another recent study used the atom-bond electronegativity equalization method on force field with the generalized Born (GB) continuum electrostatics approach to predict binding free energies of HIV-1 protease inhibitors (28). [Pg.100]

J. S. Tokarski and A. J. Hopfinger, Prediction of ligand receptor binding thermodynamics by free energy force field (FEFF) 3D-QSAR analysis application to a set of peptidometic renin inhibitors., J. Chem. Inf. Comput. Sci., 1997, 37, 792-811. [Pg.322]

See other pages where Force fields binding free energy prediction is mentioned: [Pg.522]    [Pg.326]    [Pg.325]    [Pg.204]    [Pg.146]    [Pg.1656]    [Pg.144]    [Pg.738]    [Pg.156]    [Pg.51]    [Pg.80]    [Pg.244]    [Pg.252]    [Pg.269]    [Pg.529]    [Pg.56]    [Pg.164]    [Pg.84]    [Pg.617]    [Pg.464]    [Pg.306]    [Pg.360]    [Pg.63]    [Pg.33]    [Pg.58]    [Pg.205]    [Pg.127]    [Pg.226]    [Pg.44]    [Pg.16]    [Pg.17]    [Pg.26]    [Pg.320]    [Pg.54]    [Pg.306]    [Pg.360]    [Pg.7]    [Pg.53]    [Pg.252]    [Pg.46]    [Pg.601]    [Pg.105]    [Pg.186]    [Pg.274]    [Pg.355]    [Pg.252]    [Pg.592]    [Pg.529]   
See also in sourсe #XX -- [ Pg.163 , Pg.164 ]



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Binding energy

Binding forces

Binding free energy

Binding prediction

Force Free energy

Force field energy

Free-field

Predicted binding energy

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