Recent advances in the continuous fractional component Monte Carlo methodology
In this paper, we review recent advances in the Continuous Fractional Component Monte
Carlo (CFCMC) methodology and present a historic overview of the most important …
Carlo (CFCMC) methodology and present a historic overview of the most important …
Recent progress in molecular simulation of aqueous electrolytes: Force fields, chemical potentials and solubility
Although aqueous electrolytes are among the most important solutions, the molecular
simulation of their intertwined properties of chemical potentials, solubility and activity …
simulation of their intertwined properties of chemical potentials, solubility and activity …
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
The solubility of NaCl in water is evaluated by using three force field models: Joung–
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …
Continuous fractional component Monte Carlo: an adaptive biasing method for open system atomistic simulations
A new open system Monte Carlo procedure designed to overcome difficulties with insertion
and deletion of molecules is introduced. The method utilizes gradual insertions and …
and deletion of molecules is introduced. The method utilizes gradual insertions and …
[HTML][HTML] Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
Z Mester, AZ Panagiotopoulos - The Journal of Chemical Physics, 2015 - pubs.aip.org
The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at
298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually …
298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually …
Solubility of NaCl in water by molecular simulation revisited
In this paper, the solubility of NaCl in water is evaluated by using computer simulations for
three different force fields. The condition of chemical equilibrium (ie, equal chemical …
three different force fields. The condition of chemical equilibrium (ie, equal chemical …
[HTML][HTML] Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning
In this review we will discuss how computational methods, and in particular classical
molecular dynamics simulations, can be used to calculate solubility of pharmaceutically …
molecular dynamics simulations, can be used to calculate solubility of pharmaceutically …
[HTML][HTML] Computational methodology for solubility prediction: Application to the sparingly soluble solutes
The solubility of a crystalline substance in the solution can be estimated from its absolute
solid free energy and excess solvation free energy. Here, we present a numerical method …
solid free energy and excess solvation free energy. Here, we present a numerical method …
Biomolecular simulations under realistic macroscopic salt conditions
Biomolecular simulations are typically performed in an aqueous environment where the
number of ions remains fixed for the duration of the simulation, generally with either a …
number of ions remains fixed for the duration of the simulation, generally with either a …
[HTML][HTML] Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations
Z Mester, AZ Panagiotopoulos - The Journal of chemical physics, 2015 - pubs.aip.org
The mean ionic activity coefficients of aqueous KCl, NaF, NaI, and NaCl solutions of varying
concentrations have been obtained from molecular dynamics simulations following a …
concentrations have been obtained from molecular dynamics simulations following a …