The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

(2012) Sergio A. Hassan   JOURNAL OF CHEMICAL PHYSICS

Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril

(2012) Crystal N. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations

(2012) Kathleen E. Rogers et al.   Journal of Chemical Theory and Computation

Calculation of Host–Guest Binding Affinities Using a Quantum-Mechanical Energy Model

(2012) Hari S. Muddana et al.   Journal of Chemical Theory and Computation

Blind prediction of host–guest binding affinities: a new SAMPL3 challenge

(2012) Hari S. Muddana et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models

(2012) Abhishek Mukhopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Release of High-Energy Water as an Essential Driving Force for the High-Affinity Binding of Cucurbit[n]urils

(2012) Frank Biedermann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding

(2012) A. T. Fenley et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Biomolecular electrostatics and solvation: a computational perspective

(2012) Pengyu Ren et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Electrostriction in Electrolyte Solutions

(2011) Yizhak Marcus   CHEMICAL REVIEWS

Differential geometry based solvation model II: Lagrangian formulation

(2011) Zhan Chen et al.   JOURNAL OF MATHEMATICAL BIOLOGY

New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations

(2011) Sarvin Moghaddam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

(2010) Martin Korth   Journal of Chemical Theory and Computation

Electrostatic solvation free energy of amino acid side chain analogs: Implications for the validity of electrostatic linear response in water

(2010) Bin Lin et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Differential geometry based solvation model I: Eulerian formulation

(2010) Zhan Chen et al.   JOURNAL OF COMPUTATIONAL PHYSICS

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

(2010) François-Yves Dupradeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč 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

The AGBNP2 Implicit Solvation Model

(2009) Emilio Gallicchio et al.   Journal of Chemical Theory and Computation

Restoring Charge Asymmetry in Continuum Electrostatics Calculations of Hydration Free Energies

(2009) Enrico O. Purisima et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions

(2009) Christopher J. Fennell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

Beyond the Poisson-Boltzmann Model: Modeling Biomolecule-Water and Water-Water Interactions

(2009) Patrice Koehl et al.   PHYSICAL REVIEW LETTERS

Incorporating Dipolar Solvents with Variable Density in Poisson-Boltzmann Electrostatics

(2008) Cyril Azuara et al.   BIOPHYSICAL JOURNAL

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Charge Asymmetries in Hydration of Polar Solutes

(2008) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatics of B-DNA in NaCl and CaCl2Solutions: Ion Size, Interionic Correlation, and Solvent Dielectric Saturation Effects

(2008) Sergei Gavryushov   JOURNAL OF PHYSICAL CHEMISTRY B

Implicit modeling of nonpolar solvation for simulating protein folding and conformational transitions

(2007) Jianhan Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS