Mochammad Arfin Fardiansyah Nasution

4 Questions 11 Answers 0 Followers

Questions related from Mochammad Arfin Fardiansyah Nasution

Is there any way to predict oral bioavailability for natural product compounds using computational method?

I believe that we cannot consider Lipinski's RO5 since it does not apply to natural product compounds. Hence, I am not sure either Veber/Egan/Ghose rules can be implemented as well

16 May 2017 4,249 4 View

Can we do molecular docking and molecular dynamics simulation in a different types of force field ?

In our latest experiments, we did a molecular docking simulation by using "CHARMm" forcefield and it went well. However when we were doing molecular dynamics simulation by using an exact same...

15 June 2016 7,042 3 View

Is the $1000 VGA card worth to buy for MD and docking simulation ?

Our colleague suggests that, by bought the $1000 VGA card to our computer, our simulation would run incredibly faster, and can easily achieve 100 ns MD simulation in less than a week even though...

02 April 2016 4,961 8 View

Can I use Thermodynamic Integration MD Simulation approach by using GROMACS?

So far we're using MD simulation to get RMSD result of the protein-ligand complex and see which one is the best. So far we didn't have the tutorial for doing Thermodynamic Integration MD...

24 May 2015 2,238 3 View