Statistical Analysis on the Performance of Molecular Mechanics Poisson–Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study

Por Aldeghi, Matteo, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Publicado no J Chem Inf Model (2017)

Accurate calculation of the absolute free energy of binding for drug molecules

Por Aldeghi, Matteo, Heifetz, Alexander, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Publicado no Chem Sci (2016)

Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

Por Aldeghi, Matteo, Heifetz, Alexander, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Publicado no J Am Chem Soc (2016)