21 citations · 70 across the 20 of their papers we have counts for
4 papers · 1 filter
Calculation of molecular free energies in classical potentials
Asaf Farhi
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molec…
Free energy calculation of a molecule by removing VDW and Coulomb interactions in a transformation and treating the molecule as non interacting systems
Asaf Farhi, Bipin Singh
Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has bee…
A novel method for calculating relative free energy of similar molecules in two environments
Asaf Farhi, Bipin Singh
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug…
A general, efficient and robust method to calculate free energy difference between systems
Asaf Farhi
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies whi…