38 citations · 118 across the 16 of their papers we have counts for
3 papers · 1 filter
Perturbation Potentials to Overcome Order/Disorder Transitions in Alchemical Binding Free Energy Calculations
Rajat Kumar Pal, Emilio Gallicchio
We investigate the role of order/disorder transitions in alchemical simulations of protein-ligand absolute binding free energies. We show, in the context of a potential of mean for…
Inclusion of Enclosed Hydration Effects in the Binding Free Energy Estimation of Dopamine D3 Receptor Complexes
Rajat Kumar Pal, Steve Ramsey, Satishkumar Gadhiya +5
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present…
The Generalized Boltzmann Distribution is the Only Distribution in Which the Gibbs-Shannon Entropy Equals the Thermodynamic Entropy
Xiang Gao, Emilio Gallicchio, Adrian E. Roitberg
We show that the generalized Boltzmann distribution is the only distribution for which the Gibbs-Shannon entropy equals the thermodynamic entropy. This result means that the thermo…