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Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies
Journal of Chemical Theory and Computation, 2007A linear response method for estimating the free energy of solvation is presented and validated using explicit solvent molecular dynamics, thermodynamic perturbation calculations, and experimental data. The electrostatic contribution to the solvation free energy is calculated using a linear response estimate, which is obtained by comparison to the free
Johan Åqvist +2 more
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Partial atomic charges and their impact on the free energy of solvation
Journal of Computational Chemistry, 2012AbstractFree energies of solvation (ΔG) in water andn‐octanol have been computed for common drug molecules by molecular dynamics simulations with an additive fixed‐charge force field. The impact of the electrostatic interactions was investigated by computing the partial atomic charges with four methods that all fit the charges from the quantum ...
Joakim P. M. Jämbeck +3 more
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The Journal of Physical Chemistry B, 2006
Free energy perturbation (FEP) calculations using the Amber 95 force field and the TIP3P water model were carried out to evaluate the solvation free energy of deoxyribonucleoside triphosphates in aqueous solution. Solvation free energies of -307.5, -311.5, -314.1, and -317.0 kcal/mol were calculated for the (Mg x dTTP)2-, (Mg x dATP)2-, (Mg x dCTP)2 ...
Urban, Bren +2 more
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Free energy perturbation (FEP) calculations using the Amber 95 force field and the TIP3P water model were carried out to evaluate the solvation free energy of deoxyribonucleoside triphosphates in aqueous solution. Solvation free energies of -307.5, -311.5, -314.1, and -317.0 kcal/mol were calculated for the (Mg x dTTP)2-, (Mg x dATP)2-, (Mg x dCTP)2 ...
Urban, Bren +2 more
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A simple, parameter-free method for computing solvation free energies of ions
The Journal of Chemical Physics, 2019Solvation free energies of ions are difficult to determine from molecular dynamics simulations due to the long-range Coulomb interactions. Various approximations and corrections are introduced to enable their calculation in small systems, which, however, raises issues of robustness.
Jeffry Setiadi, Serdar Kuyucak
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Calculation of the dispersion energy contribution to the solvation free energy
Chemical Physics Letters, 1994Abstract A general expression for the dispersion energy contribution to the solvation free energy is derived by exploiting the analogy between certain aspects of the theory of intermolecular forces and of the theory of solvation in the polarizable continuum model.
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Solvation Free Energy of Regular and Azeotropic Molecular Mixtures
The Journal of Physical Chemistry B, 2017We calculate the free energy of solvation for two binary mixtures: hexane/nitrobenzene and carbon disulfide/acetone, examples of regular and azeotropic mixtures, respectively. Using the coupling parameter approach and thermodynamic integration, we obtain Henry's and Raoult's laws at the opposite ends of the composition range, with coefficients that ...
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Modified Poisson equations for calculating solvation free energy
Biophysical Chemistry, 2017The dielectric polarization (P) is the key factor in calculating the solvation free energy. P can be decomposed into the product of the electric dipole per solvent (p) and the relative solvent molecular density (g). p can be calculated from the electric field (E), and g can be calculated from the mean force (F), where the electric component of F is ...
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Determination of the Absolute Solvation Free Energy and Enthalpy of the Proton in Solutions
Journal of Molecular Liquids, 2021Alhadji Malloum +2 more
exaly
Cavitation contribution to the free energy of solvation.
Chemical Physics, 1999Carles Colominas +3 more
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