Systematic Evaluation of Ion Diffusion and Water Exchange

Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models

(2021) Arkajyoti Sengupta et al.   Journal of Chemical Information and Modeling

Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties

(2021) Kara K. Grotz et al.   Journal of Chemical Theory and Computation

Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models

(2021) Zhen Li et al.   Journal of Chemical Theory and Computation

Developing and Assessing Nonbonded Dummy Models of Magnesium Ion with Different Hydration Free Energy References

(2021) Jiarong Peng et al.   Journal of Chemical Information and Modeling

Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field

(2021) Sebastian Falkner et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamics of Transition Metal Ion Binding to Proteins

(2020) Lin Frank Song et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetic pathways of water exchange in the first hydration shell of magnesium

(2020) Nadine Schwierz   JOURNAL OF CHEMICAL PHYSICS

Optimal estimates of self-diffusion coefficients from molecular dynamics simulations

(2020) Jakob Tómas Bullerjahn et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models

(2020) Zhen Li et al.   Journal of Chemical Theory and Computation

Ions’ motion in water

(2019) Puja Banerjee et al.   JOURNAL OF CHEMICAL PHYSICS

Designing an All-Carbon Membrane for Water Desalination

(2019) David Tománek et al.   Physical Review Applied

Water Dynamics in Polyacrylamide Hydrogels

(2018) Chang Yan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water models for biomolecular simulations

(2017) Alexey V. Onufriev et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accuracy limit of rigid 3-point water models

(2016) Saeed Izadi et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

(2016) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

Thermal diffusion of correlated Li-ions in graphite: A hybrid quantum–classical simulation study

(2015) Nobuko Ohba et al.   COMPUTATIONAL MATERIALS SCIENCE

Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg2+ion models commonly used in biomolecular simulations

(2015) Maria T. Panteva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First-Principles Simulations

(2015) Anwesa Karmakar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A DGT Technique for Plutonium Bioavailability Measurements

(2014) Ruslan Cusnir et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies

(2014) Giordano Mancini et al.   Journal of Chemical Theory and Computation

Building Water Models: A Different Approach

(2014) Saeed Izadi et al.   Journal of Physical Chemistry Letters

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

Proton transfer and the diffusion of H+ and OH− ions along water wires

(2013) Song Hi Lee et al.   JOURNAL OF CHEMICAL PHYSICS

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

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

Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

(2013) Samuel O. Odoh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F−, Cl−, and Br−

(2012) Michael Trumm et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Mean-Field Model of Water for Biological Simulations with AMBER and CHARMM Force Fields

(2012) Igor V. Leontyev et al.   Journal of Chemical Theory and Computation

Comparison of computational water models for simulation of calcium–silicate–hydrate

(2011) Qing Ji et al.   COMPUTATIONAL MATERIALS SCIENCE

Proton transfer and the mobilities of the H+ and OH− ions from studies of a dissociating model for water

(2011) Song Hi Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

(2011) Junmei Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Hydration of beryllium(ii) in aqueous solutions of common inorganic salts. A combined vibrational spectroscopic and ab initio molecular orbital study

(2009) Wolfram W. Rudolph et al.   DALTON TRANSACTIONS

Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

(2008) Thomas S. Hofer et al.   JOURNAL OF PHYSICAL CHEMISTRY B