Krid Adel

3 Questions 6 Answers 0 Followers

Questions related from Krid Adel

ADF and negative values of BDE?

Hello all, im doing DFT calculations with AMS ADF software on two organic molecules. I am doing calculations to study their antioxidant activity by the mean of HAT, SET-PT and SPLET mechanisms. I...

26 January 2023 6,184 5 View

Can i performe a MM-PBSA calculation after a docking with autodock vina?

Hello everyone! I am interesting on host-guest inclusion complexes using quantum and molecular modeling technics. I ve done docking with vina software. Now i am intersting if i could do MM-PBSA...

01 December 2018 4,358 3 View

Probleme with geometry optimisation with DFT-D3?

Hello every one. I am working on host-guest inclusion complexes via DFT and quantum calculations. Because tha major interactions found in such systems are non-covalent interactions, i am using...

22 December 2017 2,050 4 View