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Literature DB >> 19385689

Computing ion solvation free energies using the dipolar Poisson model.

Patrice Koehl, Henri Orland, Marc Delarue.

Abstract

A new continuum model is presented for computing the solvation free energies of cations in water. It combines in a single formalism based on statistical thermodynamics the Poisson model for electrostatics with the Langevin dipole model to account for nonuniform water dipole distribution around the ions. An excellent match between experimental and computed solvation free energies is obtained for 10 monovalent and divalent ions.

Entities: Chemical Disease

Mesh：

Substances：
Ions
Solvents

Year: 2009 PMID： 19385689 PMCID： PMC2836240 DOI： 10.1021/jp9010907

Source DB: PubMed Journal: J Phys Chem B ISSN： 1520-5207 Impact factor: 2.991

9 in total

1. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.

Authors: G Lee Warren; Sandeep Patel
Journal: J Chem Phys Date: 2007-08-14 Impact factor: 3.488

2. Influence of nonlinear electrostatics on transfer energies between liquid phases: charge burial is far less expensive than Born model.

Authors: Haipeng Gong; Glen Hocky; Karl F Freed
Journal: Proc Natl Acad Sci U S A Date: 2008-08-04 Impact factor: 11.205

3. Calculations of electrostatic energies in proteins. The energetics of ionized groups in bovine pancreatic trypsin inhibitor.

Authors: S T Russell; A Warshel
Journal: J Mol Biol Date: 1985-09-20 Impact factor: 5.469

4. Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics.

Authors: Cyril Azuara; Henri Orland; Michael Bon; Patrice Koehl; Marc Delarue
Journal: Biophys J Date: 2008-09-26 Impact factor: 4.033

5. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme.

Authors: A Warshel; M Levitt
Journal: J Mol Biol Date: 1976-05-15 Impact factor: 5.469

6. Energetic coupling between DNA bending and base pair opening.

Authors: J Ramstein; R Lavery
Journal: Proc Natl Acad Sci U S A Date: 1988-10 Impact factor: 11.205

Review 7. Modeling water, the hydrophobic effect, and ion solvation.

Authors: Ken A Dill; Thomas M Truskett; Vojko Vlachy; Barbara Hribar-Lee
Journal: Annu Rev Biophys Biomol Struct Date: 2005

8. Solvation effect on conformations of 1,2:dimethoxyethane: charge-dependent nonlinear response in implicit solvent models.

Authors: Abhishek K Jha; Karl F Freed
Journal: J Chem Phys Date: 2008-01-21 Impact factor: 3.488

9. PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics.

Authors: Cyril Azuara; Erik Lindahl; Patrice Koehl; Henri Orland; Marc Delarue
Journal: Nucleic Acids Res Date: 2006-07-01 Impact factor: 16.971

9 in total

5 in total

Computing ion solvation free energies using the dipolar Poisson model.

1. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.

2. Influence of nonlinear electrostatics on transfer energies between liquid phases: charge burial is far less expensive than Born model.

3. Calculations of electrostatic energies in proteins. The energetics of ionized groups in bovine pancreatic trypsin inhibitor.

4. Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics.

5. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme.

6. Energetic coupling between DNA bending and base pair opening.

Review 7. Modeling water, the hydrophobic effect, and ion solvation.

8. Solvation effect on conformations of 1,2:dimethoxyethane: charge-dependent nonlinear response in implicit solvent models.

9. PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics.

1. Histidine in continuum electrostatics protonation state calculations.

Review 2. Understanding nucleic acid-ion interactions.

3. AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

4. Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities.

5. Understanding the solubilization of Ca acetylide with a new computational model for ionic pairs.