Carmine Marco Morgillo

4 Questions 5 Answers 0 Followers

Questions related from Carmine Marco Morgillo

GPU accelerated docking software and performance?

I am searching for molecular docking software that exploit the acceleration of the graphical processor units (GPUs). If anyone has some direct experience in using GPU based docking software,...

05 October 2018 9,863 5 View

Is it possible to derive Koff from the residence time during MD simulation of ligand-protein complex?

I am just curious if is possible to relate or derive the Koff (or eventually Kd) of ligand-receptor complex on the basis of the residence time observed in the binding site during Molecular...

05 January 2018 4,246 3 View

Way to convert AMBER in desmond format in order to perform ligand FEP

Hi, I have performed MD simulation of a membrane embedded protein with ligands. I would like to perform FEP ligand alchemical mutation using Schrodinger suite and in particular Desmond software. I...

27 June 2017 3,948 3 View

Suitable computational methods to discern between covalent and non covalent enzyme inhibitors

Hi, Anyone should suggest me suitable computational methods used to discern between covalent and non covalent enzyme inhibitors. Any ref is appreciated

26 May 2017 9,632 3 View