Development of Nonbonded Models for Metal Cations Using the Electronic Continuum Correction

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

(2018) Lichen Liu et al.   CHEMICAL REVIEWS

Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?

(2018) Ellen E. Bruce et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization

(2018) Josef Melcr et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mobilities of iodide anions in aqueous solutions for applications in natural dye-sensitized solar cells

(2018) Giuseppe Cassone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamic coordination of two-metal-ions orchestrates λ-exonuclease catalysis

(2018) Wonseok Hwang et al.   Nature Communications

Including Electronic Screening in Classical Force Field of Zinc Ion for Biomolecular Simulations

(2018) Gianluca Del Frate et al.   ChemistrySelect

Force Field Parametrization of Metal Ions from Statistical Learning Techniques

(2017) Francesco Fracchia et al.   Journal of Chemical Theory and Computation

Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges

(2017) Ondřej Kroutil et al.   JOURNAL OF MOLECULAR MODELING

Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References

(2017) Jicun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improved model of hydrated calcium ion for molecular dynamics simulations using classical biomolecular force fields

(2016) Jejoong Yoo et al.   BIOPOLYMERS

The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes

(2015) Eszter Makkos et al.   DALTON TRANSACTIONS

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

(2015) Pengfei Li et al.   Journal of Chemical Theory and Computation

AMBER-ii: New Combining Rules and Force Field for Perfluoroalkanes

(2015) Alexei Nikitin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

(2015) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Supported Metal Catalysts in Organic Syntheses

(2015) Árpád Kiss et al.   PERIODICA POLYTECHNICA-CHEMICAL ENGINEERING

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

(2014) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-Type Nonbonded Model in Explicit Water

(2014) Pengfei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization

(2014) Miriam Kohagen et al.   Journal of Physical Chemistry Letters

Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

(2013) Pengfei Li et al.   Journal of Chemical Theory and Computation

Taking into Account the Ion-Induced Dipole Interaction in the Nonbonded Model of Ions

(2013) Pengfei Li et al.   Journal of Chemical Theory and Computation

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

(2012) Christopher N. Rowley et al.   Journal of Chemical Theory and Computation

Aqueous Guanidinium–Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion–Protein Interactions

(2012) Mario Vazdar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydration of highly charged ions

(2011) Thomas S. Hofer et al.   CHEMICAL PHYSICS LETTERS

Quantum Chemical Studies of the Hydration of Sr2+ in Vacuum and Aqueous Solution

(2011) Andrew Kerridge et al.   CHEMISTRY-A EUROPEAN JOURNAL

Effect of trivalent rare earth ions doping on the fluorescence properties of electron trapping materials SrS: Eu2+

(2011) Jiayue SUN et al.   JOURNAL OF RARE EARTHS

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

A Transferable Nonbonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins

(2010) Ruibo Wu et al.   Journal of Chemical Theory and Computation

Structure and dynamics of the Zr4+ion in water

(2010) Christoph B. Messner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beryllium(II): The Strongest Structure-Forming Ion in Water? A QMCF MD Simulation Study

(2009) S. Sikander Azam et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Metal ions in biological catalysis: from enzyme databases to general principles

(2008) Claudia Andreini et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

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

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

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B