Mohd Amir Asyraf Mohd Hamzah

3 Questions 5 Answers 0 Followers

Questions related from Mohd Amir Asyraf Mohd Hamzah

Can dipole moment ( unit debye ) in gaussian represented the polarity of compound?

please someone explain to me the importance of dipole moment in gaussian. I would like to know this as I want to explain my output of fractionation process using column chromatography.

13 May 2021 3,499 3 View

Is it universally accepted to use DFT (B3LYP) method with 6-311G basis set to optimize organic structure compounds?

I'm new in computational chemistry. I'm doing molecular docking on organic compounds towards enzyme. basically, I'm using B3LYP/6-311G to optimize all the ligand structure. Is it generally...

12 October 2020 3,558 13 View

How to generate charge to the metal in metalloenzyme e.g. MMP9 for molecular docking and MD simulation?

any suggestions to suitable forcefield or software e.g. charmm to solve this problem? Please describe the methods to do it

23 February 2020 8,315 2 View