Pedro J Silva

2 Questions 18 Answers 0 Followers

Questions related from Pedro J Silva

Do you have examples of published papers where inhibitors predicted by docking and confirmed by MD simulations have failed experimental validation?

.. I am sure that many people have found instances where molecular docking results have been confirmed by molecular dynamics simulations, but nonetheless yield failures when experimental tests of...

18 January 2023 5,933 7 View

Do you need scripts for umbrella sampling simulations for use with YASARA?

YASARA does not contain a built-in ability for umbrela sampling/WHAM simulations. I have built such scripts, which perform the simulation and generate the files needed as input for the WHAM...

01 January 1970 3,830 3 View