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Relative hydration free energies

Mordasini, T.Z. McCammon, J.A., Calculations of relative hydration free energies a comparative study using thermodynamic integration and an extrapolation method based on a single reference state, J. Phys. Chem. B 2000,104, 360-367... [Pg.457]

A. H. Elcock and W. G. Richards, Relative hydration free energies of nucleic acid bases,... [Pg.118]

T. Z. Mordasini and J. A. McCammon, Calculations of relative hydration free energies A... [Pg.219]

M.D. Erion and M. R. Reddy, Calculation of relative hydration free energy differences... [Pg.239]

Adenosine Deaminase Calculation of Relative Hydration Free Energy Differences... [Pg.365]

An alternative explanation for the 400-fold improvement in inhibitory potency exhibited by 8-azapurine riboside (9) is that the 8-aza analogue hydrates to a much larger extent than purine riboside (8). Calculation of the relative hydration free energy difference between 9-methylpurine and 8-aza-... [Pg.375]

Erion and Reddy used AMBER and the all-atom force field to calculate relative hydration free energies and relative binding free energies starting from... [Pg.257]

M. D. Erion and M. R. Reddy, J. Am. Chem. Soc., 120,3295 (1998). Calculation of Relative Hydration Free Energy Differences for Heteroaromatic Compounds Use in the Design of A nosine Deaminase and Cytidine Deaminase Inhibitors. [Pg.293]

See other pages where Relative hydration free energies is mentioned: [Pg.152]    [Pg.2]    [Pg.367]    [Pg.368]    [Pg.368]    [Pg.370]    [Pg.376]    [Pg.376]    [Pg.918]    [Pg.1270]    [Pg.24]    [Pg.164]    [Pg.235]    [Pg.178]    [Pg.1054]   
See also in sourсe #XX -- [ Pg.257 ]



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Free hydration

Hydrates free energy

Hydration energies

Hydration free energy

Relative energies

Relative free energy

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