Free energy calculations for molecular solids using GROMACS

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS.

Automatic GROMACS topology generation and comparisons of force fields for solvation free energy calculations.

Free energy calculation has long been an important goal for molecular dynamics simulation and force field development, but historically it has been challenged by limited performance, accuracy, and creation of topologies for arbitrary small molecules. This has made it difficult to systematically compare different sets of parameters to improve existing force fields, but in the past few years seve...

Postprocessing of molecular docking poses using binding free energy calculations

The main key to success in structure-based drug discovery is the accurate prediction of binding affinities of hit compounds. Molecular docking and scoring functions are often used for this purpose. However, it is often found that the top-ranked docking poses do not represent the right binding mode, and frequently there is no correlation between docking score and biological data. Therefore, “pos...

A Python tool to set up relative free energy calculations in GROMACS

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of findi...

Temperature dependent effective potential method for accurate free energy calculations of solids