Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

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 …

We present a systematic, top-down, thermodynamic parametrization scheme for dissipative
particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water …

Develo** molecular equations of state to treat electrolyte solutions is challenging due to
the long-range nature of the Coulombic interactions. Seminal approaches commonly used …

We report a site density functional theory (SDFT) based on the conventional atomistic
models of water and the universality ansatz of the bridge functional. The excess Helmholtz …

Free energies of solvation (ΔG) in water and n‐octanol have been computed for common
drug molecules by molecular dynamics simulations with an additive fixed‐charge force field …

The dissolution of cellulosic biomass in room temperature ionic liquids (RTILs) is studied
through free energy calculations of its monomer, viz., cellobiose, within a molecular …

The decoupling approach to solvation free energy calculations requires scaling the
interactions between the solute and the solution with all intramolecular interactions …

A simple correction to the infinite dilution activity coefficient computed via molecular
simulation for a nonelectrolyte solid solute in solution is proposed. The methodology adopts …

We present an efficient expanded ensemble molecular dynamics method to calculate the
solvation free energy (or residual chemical potential) of small molecules with complex …