Host–guest inclusion complexes are useful models for understanding the structural and
energetic aspects of molecular recognition. Due to their small size relative to much larger …

We developed a quantitative approach to quantum chemical microsolvation. Key in our
methodology is the automatic placement of individual solvent molecules based on the free …

Force fields for drug-like small molecules play an essential role in molecular dynamics
simulations and binding free energy calculations. In particular, the accurate generation of …

Equilibrium simulations of molecular systems allow to extract many physicochemical
properties. Given an “accurate enough” model, a “large enough” simulation system and …

Computer simulations of biomolecular systems often use force fields, which are
combinations of simple empirical atom-based functions to describe the molecular …

We recently introduced transformato, an open-source Python package for the automated
setup of large-scale calculations of relative solvation and binding free energy differences …

Hydration free energy calculations have become important tests of force fields. Alchemical
free energy calculations based on molecular dynamics simulations provide a rigorous way …

With the ability to sample combinations of alchemical perturbations at multiple sites off a
small molecule core, multisite λ-dynamics (MSλD) has become an attractive alternative to …

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 …

An approach to a straightforward reparametrization of the general AMBER force field (GAFF)
for small organic solutes and druglike compounds is presented. The parametrization is …