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physics.chem-ph2015★ 4 cited
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…
physics.chem-ph2015
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…