58 citations · 210 across the 8 of their papers we have counts for
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q-bio.BM2016★ 58 cited
Statistical thermodynamic basis in drug-receptor interactions: double annihilation and double decoupling alchemical theories, revisited
Piero Procacci
Alchemical theory is emerging as a promising tool in the context of molecular dynamics simulations for drug discovery projects. In this theoretical contribution, I revisit the stat…
q-bio.BM2016★ 29 cited
I. Dissociation free energies in drug-receptor systems via non equilibrium alchemical simulations: theoretical framework
Piero Procacci
In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non covalent bonding in drug receptor systems. I s…