Stefania Evoli

2 Questions 3 Answers 0 Followers

Questions related from Stefania Evoli

Relative binding free energy from neutral to charged molecule?

Dear All,I’m trying to perform relative binding free energy calculations for the transformation from a neutral to a charged molecule. I know reading several articles that this kind of...

04 May 2016 4,956 4 View

Is it possible to change the orientation of hydrogen atoms of the ligand and protein residues? If yes, how is it possible by using Gromacs 5.0.4?

Dear users, I would like to change the orientation of an hydrogen of a D-serine (my ligand) and of a serine (as protein residue). How is it possible by using Gromacs 5.0.4? Thank you

13 September 2015 7,007 5 View