Structural, TDDFT, Biological activity and Docking Property of [1,2,4]-triazolo[3,4-b][1,3,4] thiadiazole

2/20/2018

Dwarika Prasad Kori, Govt. College Bishrampur, Surajpur, E-mail: dwarikaprasadkori@gmail.com

Sarvesh K. Pandey

2/21/2018 02:42:53 am

Dear Mr. KORI:
As I don't do all these kinds of studies but I have some general idea about these things.
If I understand well about the oscillator strength (OS) that there will not be any transition if the OS is zero (I mean then how do find the transitions like n→π* in the first case which is not acceptable).
The transition will occur with the highest probability only between those orbitals for which the OS will have the highest value. I think you must go up to 10th level of excitation at least.

Am I right Dr. Ambrish ?

Dr. Ambrish

2/21/2018 03:22:36 am

Yes, you are right dear.

The zero OS means that the transition could occur with zero probability or transition couldn't occur. Although, both imply same thing but in different words.

Definitely, if you study more excited states, you can obtain or locate the transition with the highest probability correctly.

Abhishek Kumar

2/21/2018 02:59:31 am

Dear Mr. Kori,
You are commenting very little on the effect of docking on the bioactivity of the enzymes which were accounted for. Could you extend the discussion beyond considering only FF score and showing just the lowest score geometries?

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