Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

Solvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior

(2014) Vitaly V. Chaban et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and Dynamics of Single Hydrophobic/Ionic Heteropolymers at the Vapor–Liquid Interface of Water

(2014) Srivathsan Vembanur et al.   LANGMUIR

Polarizable Empirical Force Field for Acyclic Polyalcohols Based on the Classical Drude Oscillator

(2013) Xibing He et al.   BIOPOLYMERS

Characterization of the Methane–Graphene Hydrophobic Interaction in Aqueous Solution from Ab Initio Simulations

(2013) C. Calero et al.   Journal of Chemical Theory and Computation

Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds

(2013) Jennifer J. Guerard et al.   Journal of Chemical Theory and Computation

Decoding the patterns of ubiquitin recognition by ubiquitin-associated domains from free energy simulations

(2013) Benjamin Bouvier   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Generalized Born Solvation Model SM12

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations

(2012) Cleiton Maciel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models

(2010) Raphael F. Ribeiro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates, and Inositol

(2009) Elizabeth R. Hatcher et al.   Journal of Chemical Theory and Computation

Polarization and Spectral Shift of Benzophenone in Supercritical Water

(2009) T. L. Fonseca et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Impact of Polyols on Water Structure in Solution: A Computational Study†

(2009) Regina Politi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization

(2008) Tertius L. Fonseca et al.   JOURNAL OF CHEMICAL PHYSICS