Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Absolute binding free energies

WL Jorgensen, JK Buckner, S Boudon, J Tirado-Rives. Efficient computation of absolute free energies of binding by computer simulations. Application to the methane dimer m water. J Chem Phys 89 3742-3746, 1988. [Pg.413]

That said, for select systems it is possible to attempt to calculate an absolute free energy. This can be done by running two FEP or TI simulations and summing the results.44 For example, to calculate the absolute free energy of binding of a substrate to an enzyme, we perform the following simulations ... [Pg.16]

Tsui V, Case DA. Calculations of the absolute free energies of binding between RNA... [Pg.290]

Free energy of solvation Absolute and ApK Free energy of binding Redox potentials PB forces Electrostatics for Brownian dynamics calculations Rate constants Loop and hinge bending motions Polymer dynamics Protein-surface dynamics... [Pg.261]

See other pages where Absolute binding free energies is mentioned: [Pg.498]    [Pg.158]    [Pg.7]    [Pg.34]    [Pg.156]    [Pg.159]    [Pg.159]    [Pg.185]    [Pg.246]    [Pg.302]    [Pg.354]    [Pg.354]    [Pg.354]    [Pg.33]    [Pg.453]    [Pg.6]    [Pg.47]    [Pg.182]    [Pg.297]    [Pg.6]    [Pg.156]    [Pg.159]    [Pg.159]    [Pg.185]    [Pg.246]    [Pg.302]    [Pg.354]    [Pg.354]    [Pg.161]    [Pg.274]    [Pg.276]    [Pg.588]    [Pg.202]    [Pg.414]    [Pg.37]    [Pg.39]    [Pg.40]    [Pg.40]    [Pg.60]   
See also in sourсe #XX -- [ Pg.172 ]



SEARCH



Absolute binding energies

Absolute energy

Absolute free energies

Binding energie

Binding energy

Binding free energy

© 2024 chempedia.info