Ahmed Taha Ayoub

3 Questions 12 Answers 0 Followers

Questions related from Ahmed Taha Ayoub

[GAUSSIAN] Energy catastrophe in PES bond length scan?

Hi, I'm trying to model the potential energy surface of the N-H bond length in NH4+ spanning a bond length from, say, 0.6 Å to 10 Å to study the behavior of the potential energy as well as...

01 June 2022 2,210 0 View

In Gaussian, do we apply counterpoise correction during geometry optimization or in a single point calculation on the optimized system?

I'm performing an interaction energy calculation between two molecules. I want to apply CP correction for BSSE. My question is, during geometry optimization of the complex, do I have to apply the...

04 February 2017 1,030 14 View

Is there an assay based on fluorescence quenching of intrinsic tryptophan that detects competitive inhibition?

Dear researchers, I have a substrate S1 that binds to a protein R at a specific binding site. I have another potential substrate S2 that is hypothesized to bind at the same binding site. In our...

21 August 2014 6,429 8 View