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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Expert opinion on drug discovery, 2015-05, Vol.10 (5), p.449-461

2015

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Density functional theory of doped superfluid liquid helium and nanodroplets

International reviews in physical chemistry, 2017-10, Vol.36 (4), p.621-707

2017

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Relationship Between Extraction of Arsenic via Ion Solvation and Hansen Solubility Parameters of Extractants

Solvent extraction and ion exchange, 2023-11, Vol.41 (7), p.940-957

2023

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QM/MM free energy simulations: recent progress and challenges

Molecular simulation, 2016-09, Vol.42 (13), p.1056-1078

2016

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Barium isotope fractionation during the experimental transformation of aragonite to witherite and of gypsum to barite, and the effect of ion (de)solvation

Isotopes in environmental and health studies, 2018-06, Vol.54 (3), p.324-335

2018

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Extreme ultraviolet time-resolved photoelectron spectroscopy of aqueous aniline solution: enhanced surface concentration and pump-induced space charge effect

Molecular physics, 2021-01, Vol.119 (1-2), p.e1748240

2021

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The conductor-like screening model for polymers and surfaces

Molecular simulation, 2006-02, Vol.32 (2), p.117-123

Delley, B.

2006

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Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13

Journal of biomolecular structure & dynamics, 2019-04, Vol.37 (6), p.1616-1627

2019

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Novel tactics for designing water-soluble molecules in drug discovery

Expert opinion on drug discovery, 2014-12, Vol.9 (12), p.1421-1433

Walker, Michael A

2014

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Externally predictive quantum-mechanical models for the adsorption of aromatic organic compounds by graphene-oxide nanomaterials

SAR and QSAR in environmental research, 2019-12, Vol.30 (12), p.847-863

2019

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A QM/MM study on the correlation between the polarisations of and electrons in a hydrated benzene

Molecular simulation, 2017-11, Vol.43 (13-16), p.1209-1217

2017

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Hydration of clays at the molecular scale: the promising perspective of classical density functional theory

Molecular physics, 2014-05, Vol.112 (9-10), p.1320-1329

2014

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A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions

Molecular simulation, 2017-01, Vol.43 (13-16), p.997-1003

2017

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Energetics and protomer communication in the dynamical structure of S100A13 in free and protein-bound states

Molecular simulation, 2016-07, Vol.42 (11), p.874-881

2016

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Effects of ions on winter flounder antifreeze protein and water molecules near an ice/water interface

Molecular simulation, 2012-01, Vol.38 (1), p.26-37

2012

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Analysis of the solvation structure of rubidium bromide under nanoconfinement

Molecular simulation, 2012-12, Vol.38 (14-15), p.1209-1220

2012

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Solvent Effect in Isotope Exchange Reaction of Strontium by Liquid Chromatography using a Cryptand (2B,2,2) Polymer

Solvent extraction and ion exchange, 2006-12, Vol.24 (6), p.915-929

2006

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Rheological study and thermodynamic analysis of the binary system (water/ethanol): Influence of concentration

Physics and chemistry of liquids, 2004-10, Vol.42 (5), p.467-479

2004

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Relationship Between Lewis Acidity of Organic Solvents and Europium(III) Extraction in a Synergistic System

Solvent extraction and ion exchange, 2006-10, Vol.24 (5), p.663-676

2006

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An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

Molecular simulation, 1993-08, Vol.10 (2-6), p.97-120

1993

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Thickness of Solvation Layers on Nano-scale Silica Dispersed in Water and Ethanol

Journal of dispersion science and technology, 2005-03, Vol.26 (2), p.197-201

2005

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Calculation of solvation interaction energies for protein adsorption on polymer surfaces

Journal of biomaterials science. Polymer ed., 1992-01, Vol.3 (2), p.127-147

1992

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Non-thermal Effects of a Ceramics Radiation on Reversibility of Lactate Dehydrogenase Reaction

Bioscience, biotechnology, and biochemistry, 1996-01, Vol.60 (2), p.284-287

1996

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THERMODYNAMIC AND STRUCTURAL STUDIES OF METAL COMPLEXES IN VARIOUS SOLVENTS

Journal of coordination chemistry, 1987-02, Vol.15 (3), p.237-306

1987

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Effect of Ring-Size Variation within Dibenzocrown Ether Resins upon Ion-Pair Sorption of Alkali-Metal Cations from Aqueous and Aqueous Methanol Solutions

Separation science and technology, 1993-12, Vol.28 (17-18), p.2607-2620

1993

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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Density functional theory of doped superfluid liquid helium and nanodroplets

Relationship Between Extraction of Arsenic via Ion Solvation and Hansen Solubility Parameters of Extractants

QM/MM free energy simulations: recent progress and challenges

Barium isotope fractionation during the experimental transformation of aragonite to witherite and of gypsum to barite, and the effect of ion (de)solvation

Extreme ultraviolet time-resolved photoelectron spectroscopy of aqueous aniline solution: enhanced surface concentration and pump-induced space charge effect

The conductor-like screening model for polymers and surfaces

Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13

Novel tactics for designing water-soluble molecules in drug discovery

Externally predictive quantum-mechanical models for the adsorption of aromatic organic compounds by graphene-oxide nanomaterials

A QM/MM study on the correlation between the polarisations of and electrons in a hydrated benzene

Hydration of clays at the molecular scale: the promising perspective of classical density functional theory

A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions

Energetics and protomer communication in the dynamical structure of S100A13 in free and protein-bound states

Effects of ions on winter flounder antifreeze protein and water molecules near an ice/water interface

Analysis of the solvation structure of rubidium bromide under nanoconfinement

Solvent Effect in Isotope Exchange Reaction of Strontium by Liquid Chromatography using a Cryptand (2B,2,2) Polymer

Rheological study and thermodynamic analysis of the binary system (water/ethanol): Influence of concentration

Relationship Between Lewis Acidity of Organic Solvents and Europium(III) Extraction in a Synergistic System

An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

Thickness of Solvation Layers on Nano-scale Silica Dispersed in Water and Ethanol

Calculation of solvation interaction energies for protein adsorption on polymer surfaces

Non-thermal Effects of a Ceramics Radiation on Reversibility of Lactate Dehydrogenase Reaction

THERMODYNAMIC AND STRUCTURAL STUDIES OF METAL COMPLEXES IN VARIOUS SOLVENTS

Effect of Ring-Size Variation within Dibenzocrown Ether Resins upon Ion-Pair Sorption of Alkali-Metal Cations from Aqueous and Aqueous Methanol Solutions

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