We investigate the relative efficiency of thermodynamic integration, three variants of the
exponential formula, also referred to as thermodynamic perturbation, and Bennett's …

We attempt to optimize the efficiency of thermodynamic integration, as defined by the
minimal number of unphysical intermediate states required for the computation of accurate …

We illustrate the application of Bennett's acceptance ratio method (BAR) to problems in
which standard methods to compute free energy differences (thermodynamic integration …

We present a comparison of four free energy calculation methods: thermodynamic
integration (TI); traditional free energy perturbation (FEP); Bennett's acceptance ratio method …

We present a general approach to transform between molecular potential functions during
free energy calculations using a variance minimized linear basis functional form. This …

The ability to determine the free energy of solvation for a number of small organic molecules
with varying sizes and properties from the coordinate trajectory of a single simulation of a …

Free energies play a critical role in modeling of many physical phenomena, including phase
and reaction equilibria, solubility, stability, and kinetics. Accordingly, over the years many …

Molecular dynamics‐based free energy calculations allow the determination of a variety of
thermodynamic quantities from computer simulations of small molecules. Thermodynamic …

Thermodynamic integration (TI) was combined with (adaptive) umbrella sampling to improve
the convergence of alchemical free energy simulations in which multiple conformational …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …