Chandraprakash Gond

6 Questions 1 Answers 0 Followers

Questions related from Chandraprakash Gond

Can anyone help me with my MM-PBSA calculation?

I have run my MD simulation and i want to calculate the energy between my 2 chains, but i don’t know how to execute the ndx file? Thank you

30 November 2022 3,320 1 View

Hello everyone, I would like to ask something. Is there a suitable approach for screening compounds capable of binding to a protein?

I have run my MD simulation and I want to calculate the energy between my 2 chains, but i don’t know how to execute the ndx file? Thank you

30 November 2022 402 0 View

Hi all. Anyone knows what is the importance of hydrogen and hydrophobic interaction in docking?

I found that hydrophobic comprised of many types such as pi-sigma interaction, alkyl interaction etc. What are the differences between them? Can someone enlighten me? I am still new in this field....

27 September 2022 5,636 1 View

Why IC50 values are not compatible with docking values?

I did docking so I have delta G values for the top ranking ligands, i computed Ki using Ki = EXP(-delta G/RT). My question: Is there a way to calculate IC50 from this? I read somewhere we can...

24 July 2022 6,143 3 View

How to calculate the binding inhibition constant (kb) from the binding energy?

the molecular Docking simulation does not generate an IC50 value, it gives calculated inhibition constant (Ki) values! Unless you know a method and equation to make this conversion, you cannot...

24 July 2022 1,511 2 View

How to determine grid box coordinates? Any specific reason for the unfavorable Bump?

Any specific reason for the unfavorable Bump. What is an Unfavorable Bump?

24 July 2022 1,115 0 View