Results 251 to 260 of about 9,026,292 (300)

Solvation Free Energy of the Proton in Acetonitrile

Journal of Molecular Liquids, 2021
Abstract Solvation free energy of the proton in solution is used to describe proton transfer processes in that solution. In addition, the solvation free energy of the proton is involved in several chemical and biological processes. Although several methodological approaches have been used to estimate the solvation free energy of the proton in ...
Alhadji Malloum, Jeanet Conradie
exaly   +2 more sources

Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy

ChemPhysChem, 2020
AbstractWe present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies.
Xin Xin, Xiao Niu, Wanqi Liu, Dunyou Wang   +3 more
openaire   +2 more sources

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

Journal of Physical Chemistry B, 2006
Thermochemical cycles that involve pKa, gas-phase acidities, aqueous solvation free energies of neutral species, and gas-phase clustering free energies have been used with the cluster pair approximation to determine the absolute aqueous solvation free ...
Christopher Cramer, Donald Truhlar
exaly   +1 more source

Fractional description of free energies of solvation

Journal of Computer-Aided Molecular Design, 1999
A new and rigorous method for the fractional description of solvation and transfer free energies is presented. The method is based on the use of the Miertus-Scrocco-Tomasi self-consistent reaction field method (MST-SCRF), and allows for a rigorous partition of the total solvation free energy into surface elements. The method gives a complete picture of
F. Javier Luque, Xavier Barril, Modesto Orozco   +2 more
openaire   +2 more sources

Continuum solvation models: Dissecting the free energy of solvation

Phys. Chem. Chem. Phys., 2003
The most usual self-consistent reaction field (SCRF) continuum models for the description of solvation within the quantum mechanical (QM) framework are reviewed, trying to emphasize their common roots as well as the inherent approximations assumed in the calculation of the free energy of solvation.
F. Javier Luque, C. Curutchet, J. Muñoz-Muriedas, A. Bidon-Chanal, I. Soteras, A. Morreale, J. L. Gelpí, Modesto Orozco   +7 more
openaire   +1 more source

The conformational free-energy map for solvated neocarrabiose

Carbohydrate Research, 2004
A Ramachandran map of the conformational potential of mean force (pmf) for neocarrabiose in water was obtained using molecular dynamics (MD) simulations with umbrella sampling. The potential energy map calculated in a previous study for this molecule in vacuum exhibited a global minimum located at (phi = 81 degrees, psi = -141 degrees).
Kazuyoshi, Ueda, Tatsuro, Ueda, Taiken, Sato, Haruo, Nakayama, John W, Brady   +4 more
openaire   +2 more sources

Thermodynamic-Ensemble Independence of Solvation Free Energy

Journal of Chemical Theory and Computation, 2015
Solvation free energy is the fundamental thermodynamic quantity in solution chemistry. Recently, it has been suggested that the partial molar volume correction is necessary to convert the solvation free energy determined in different thermodynamic ensembles.
Song-Ho, Chong, Sihyun, Ham
openaire   +2 more sources

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

Journal of Chemical Theory and Computation, 2008
require the additional inclusion of solvent for reliablyaddressing problems in liquid-phase chemistry. Methods thatinclude the solvent implicitly are especially powerful becausethey allow one to retain the minimal representation of thesolute, thereby facilitating progress with quantum mechanicalcalculations at the same high levels as those used in the ...
Aleksandr V, Marenich, Christopher J, Cramer, Donald G, Truhlar   +2 more
openaire   +2 more sources

Morphometric Approach to the Solvation Free Energy of Complex Molecules

Physical Review Letters, 2006
We show that the solvation free energy of a complex molecule such as a protein can be calculated using only four geometrical measures of the molecular structure and corresponding thermodynamical coefficients. We compare results from this morphometric approach to those obtained by an elaborate statistical-mechanical theory in liquid state physics for a ...
R. Roth, Y. Harano, M. Kinoshita
openaire   +3 more sources

Entropic Contributions to Free Energies of Solvation

The Journal of Physical Chemistry, 1994
Two alternative ways to treat the entropy of solution in the molecular thermodynamics of liquid-phase solutions have proved useful under various circumstances. The first is the ideal solution theory in which the entropic effects are the same as for mixing ideal gases. The second is the theory of Flory and Huggins which is most appropriate for nondilute
David J. Giesen, Christopher J. Cramer, Donald G. Truhlar   +2 more
openaire   +1 more source