Heiner Atze

3 Questions 5 Answers 0 Followers

Questions related from Heiner Atze

How to validate parameters from general small molecule forcefields for a specific ligands?

Hello everyone. What would be an appropriate procedure to validate parameterization of a ligand using a general small molecule forcefield (such as General Amber Forcefield, CHARMM General...

19 February 2020 6,072 6 View

Software to find occupied/unoccupied orbitals with large contributions from specific atoms?

Dear all, I made a semiempirical orbital calculation (using MOPAC) of a fairly large complex of a ligand and a protein binding site. Now I am trying to find the highest occupied orbital with a...

12 February 2020 7,887 4 View

Is it possible to determine the impact of Serine-phosphorylation on the interaction of two proteins by molecular dynamics simulation?

So...I'm investigating two proteins. 1 - Let's call it receptor protein, It's a transmembrane protein, located in the nuclear envelope 2 - It's the 'ligand protein', which resides in cyto- and...

23 July 2015 2,834 5 View