Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data
Published 2011 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 38, Pages 17384
Publisher
Royal Society of Chemistry (RSC)
Online
2011-09-02
DOI
10.1039/c1cp21245a
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity
- (2011) Nuno M. Garrido et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Accounting for electronic polarization in non-polarizable force fields
- (2011) Igor Leontyev et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Molecular simulation of absolute hydration Gibbs energies of polar compounds
- (2010) N.M. Garrido et al. FLUID PHASE EQUILIBRIA
- Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration
- (2010) Miguel Jorge et al. Journal of Chemical Theory and Computation
- Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules
- (2010) I. V. Leontyev et al. Journal of Chemical Theory and Computation
- Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
- (2010) Devleena Shivakumar et al. Journal of Chemical Theory and Computation
- Accounting for Polarization Cost When Using Fixed Charge Force Fields. II. Method and Application for Computing Effect of Polarization Cost on Free Energy of Hydration
- (2010) William C. Swope et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Accounting for Polarization Cost When Using Fixed Charge Force Fields. I. Method for Computing Energy
- (2010) William C. Swope et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Good Practices in Free-Energy Calculations
- (2010) Andrew Pohorille et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics
- (2010) Tod A. Pascal et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Revised charge equilibration parameters for more accurate hydration free energies of alkanes
- (2009) Joseph E. Davis et al. CHEMICAL PHYSICS LETTERS
- Molecular simulation of the hydration Gibbs energy of barbiturates
- (2009) Nuno M. Garrido et al. FLUID PHASE EQUILIBRIA
- Electronic continuum model for molecular dynamics simulations
- (2009) I. V. Leontyev et al. JOURNAL OF CHEMICAL PHYSICS
- 1-Octanol/Water Partition Coefficients ofn-Alkanes from Molecular Simulations of Absolute Solvation Free Energies
- (2009) Nuno M. Garrido et al. Journal of Chemical Theory and Computation
- Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
- (2009) David L. Mobley et al. Journal of Chemical Theory and Computation
- Theoretical Study on the Stability of Formylphenol and Formylaniline Compounds and Corresponding Radicals: O−H or N−H vs C−H Bond Dissociation
- (2009) José R. B. Gomes JOURNAL OF PHYSICAL CHEMISTRY A
- A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview
- (2009) J. Peter Guthrie JOURNAL OF PHYSICAL CHEMISTRY B
- Gas-phase molecular structure and energetics of anionic silicates
- (2008) José R.B. Gomes et al. GEOCHIMICA ET COSMOCHIMICA ACTA
- Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
- (2008) William L. Jorgensen et al. Journal of Chemical Theory and Computation
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
- (2008) David S. Palmer et al. MOLECULAR PHARMACEUTICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started