3 papers
cond-mat.mtrl-sci2021
Interpreting Force Response Patterns of a Mechanically Driven Crystallographic Phase Transition
Arijit Maitra, Bipin Singh
Mechanically induced crystallographic phase transformation that reflects dynamic stress responses of intrinsically stochastic nature is a pertinent yet much less well-understood ph…
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…
physics.chem-ph2013
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…