Efficient treatment of solvation shells in 3D molecular theory of solvation

Multiscale methods for nanochemistry and biophysics in solution

(2011) Andriy Kovalenko et al.   JOURNAL OF MOLECULAR LIQUIDS

3D-RISM-KH approach for biomolecular modelling at nanoscale: thermodynamics of fibril formation and beyond

(2011) Nikolay Blinov et al.   MOLECULAR SIMULATION

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators

(2011) Andriy Kovalenko et al.   Soft Matter

Association Thermodynamics and Conformational Stability of β-Sheet Amyloid β(17-42) Oligomers: Effects of E22Q (Dutch) Mutation and Charge Neutralization

(2010) Nikolay Blinov et al.   BIOPHYSICAL JOURNAL

Protein solvation from theory and simulation: Exact treatment of Coulomb interactions in three-dimensional theories

(2010) John S. Perkyns et al.   JOURNAL OF CHEMICAL PHYSICS

Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

(2010) Tyler Luchko et al.   Journal of Chemical Theory and Computation

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

(2010) Jakub W. Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An MM/3D-RISM Approach for Ligand Binding Affinities

(2010) Samuel Genheden et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Local Water Densities in Biological Systems: A Comparison of Molecular Dynamics Simulations and the 3D-RISM-KH Molecular Theory of Solvation

(2010) Martin C. Stumpe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Water Drives Self-assembly of Organic Rosette Nanotubes and Holds Host Atoms in the Channel

(2009) Takeshi Yamazaki et al.   CHEMPHYSCHEM

Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory

(2009) Marco Malvaldi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydration Effects on the HET-s Prion and Amyloid-β Fibrillous Aggregates, Studied with Three-Dimensional Molecular Theory of Solvation

(2008) Takeshi Yamazaki et al.   BIOPHYSICAL JOURNAL

Integral Equation Study of the Hydrophobic Interaction between Graphene Plates

(2008) Jesse J. Howard et al.   Journal of Chemical Theory and Computation

Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading

(2008) Stanislav R. Stoyanov et al.   Journal of Physical Chemistry C

Hierarchical Self-Assembly of Organic Prolate Nanospheroids from Hydrophobic Rosette Nanotubes

(2008) Grigory Tikhomirov et al.   LANGMUIR

Modelling of bitumen fragment adsorption on Cu+ and Ag+ exchanged zeolite nanoparticles

(2008) Stanislav R. Stoyanov et al.   MOLECULAR SIMULATION