Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field

• DOI: 10.1021/acs.jctc.3c00691
• Publication Date: 2023-08-24T17:58:30Z
• Authors: Johannes Karwouno...; Åsmund Kaupang; Marcus Wieder; Stefan Boresch
• Keywords: Force Field; Implicit solvation; Absolute deviation; Python

We recently introduced transformato, an open-source Python package for the automated setup of large-scale calculations relative solvation and binding free energy differences. Here, we extend capabilities transformato to calculation absolute After careful validation against literature results reference with PERT module CHARMM, used compute energies most molecules in FreeSolv database (621 out 642). The force field parameters were obtained program cgenff (v2.5.1), which derives missing from CHARMM general (CGenFF v4.6). A long-range correction Lennard-Jones interactions was added all computed energies. mean error compared experimental data is 1.12 kcal/mol. Our allow a detailed comparison between AMBER fields provide more in-depth understanding limitations CGenFF small molecule parameters.