Both absolute and relative binding / solvation free energy calculations are important techniques for obtaining thermodynamic predictions in drug discovery, ligand and peptide binding prediction, and solvation free energies. The major methods are based on the free energy perturbation, thermodynamic integration, and lambda dynamics, which have different advantages and disadvantages in terms of calculation speed and accuracy. These methods are implemented in different simulation programs, so that preparations of initial modeling and necessary input files are quite different and challenging for most users. Moreover, preparations of systems containing combinatorial ligand structures are nontrivial, error-prone, and time consuming due to the alchemical hybridization of topologies and structures among various substituents and substituent sites. Here, I will talk about <i>CHARMM-GUI Absolute / Relative Ligand Binder / Solvator </i>to help users to prepare absolute and relative binding and solvation free energy calculations by providing necessary input files and force field parameters for various simulation programs and free energy calculation methods.

CHARMM-GUI free energy calculator for relative and absolute binding and solvation free energy calculations

ACS Fall 2020 Virtual Meeting

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