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Hydration thermodynamic perturbation method

Kovalenko A, Hirata F, Kinoshita M Hydration structure and stabdity of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method, J Chem Phys 113(21) 9830—9836, 2000. [Pg.76]

Regardless of the level of theory used (MM, QM, or QM/MM), within the scope of the explicit solvent simulations approach the hydration (solvation) free energy can be calculated by four main groups of methods [52] (1) thermodynamic integration, (2) free energy perturbation, (3) probabihty densities, and (4) nonequihbrium work methods. [Pg.271]

See other pages where Hydration thermodynamic perturbation method is mentioned: [Pg.18]    [Pg.403]    [Pg.366]    [Pg.233]    [Pg.7]    [Pg.100]    [Pg.592]    [Pg.3]    [Pg.266]    [Pg.275]    [Pg.51]    [Pg.314]    [Pg.79]    [Pg.332]    [Pg.187]    [Pg.163]    [Pg.168]    [Pg.401]   
See also in sourсe #XX -- [ Pg.121 ]



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Thermodynamic perturbation

Thermodynamic perturbation method

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