Computational prediction of limiting activity coefficients is of great relevance for process
design. For highly nonideal mixtures including molecules with directed interactions, methods …

Experimental solvation free energies are nowadays commonly included as target properties
in the validation and sometimes even in the calibration of condensed-phase force fields …

Experimental solvation free energies are nowadays commonly included as target properties
in the validation of condensed-phase force fields, sometimes even in their calibration. In a …

MOSCED (modified separation of cohesive energy density) is a solubility parameter method
that offers an improved treatment of association interactions. Solubility parameter methods …

Blind predictions of octanol/water partition coefficients at 298 K for 11 kinase inhibitor
fragment like compounds were made for the SAMPL6 challenge. We used the conventional,“ …

Simple expressions are presented to determine if a binary system will exhibit a minimum or
maximum boiling azeotrope using conventional free energy calculations using molecular …

Blind predictions of octanol/water partition coefficients at 298.15 K for 22 drug-like
compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients …

The SM x (x= 12, 8, or D) universal solvent models are implicit solvent models which using
electronic structure calculations can compute solvation free energies at 298.15 K. While …

Molecular dynamics simulations of native cyclodextrins in aqueous solution were performed
with the aim of studying the performance of the CHARMM36, the AMBER-compatible q4md …

For the five force fields newly considered in this work, the simulation results for all compound
pairs are reported in Tab. S. 1 in terms of calculated∆ sG◦− A: B values and associated …