Andreia Palmeira

3 Questions 1 Answers 0 Followers

Questions related from Andreia Palmeira

How can I calculate the free energy of binding of a MOE database obtained from a MD simulation?

How can I calculate the free energy of binding of a MOE database obtained from a molecular dynamics simulation of a protein-ligand complex? Thank you.

14 August 2024 3,384 1 View

Is it possible to get an hydrogen interaction plot after a molecular dynamics simulation in MOE?

Hi everyone! Is it possible to draw a graphic of the number of hydrogen interactions versus time of simulation using the results obtained from a molecular dynamics simulation in MOE? How? Thank you.

09 August 2024 1,463 1 View

How do I convert a list of smiles to Name in MOE?

I have a MOE database with molecule codes and smiles that I have to convert to name. What is the easiest way to do this? Thank you.

05 May 2020 7,260 3 View