Sheetal Tresa Fernandes

7 Questions 2 Answers 0 Followers

Questions related from Sheetal Tresa Fernandes

How do we calculate the RMSD of co-crysatllised ligand and docked ligand?

I tried to calculate the RMSD using Discovery Studio. I get the error " The order of the atoms has to be the same". How to rectify this error. Is there any other tool to calculate the RMSD value?

22 July 2025 2,856 8 View

How to retain the structure after optimization using Gaussian 16?

Dear Experts I have optimized an organic molecule using DFT/B3lYP/ 6-311G using Gaussian16. However, after the optimization, it was found that some bonds were missing from the molecule's...

18 May 2024 9,863 1 View

How to add parameters for "atotypin" ligand type?

I am running docking by using Autodock 4.2 software. However, I am not able to run autodock at the final stage and this type of command error appears in the terminal, Unknown ligand atom type...

11 March 2024 4,376 2 View

Which is the best Web Server for ADMET Predictions helpful for publications ?

I have a few samples and I want to evaluate pharmacokinetics and drug-likeness for the publication, which web server or tool is accepted by the publisher.

14 September 2023 7,524 4 View

Which are the target protien sites in Bacillus subtilis for docking studies ?

PDB Code of protein or name

15 June 2023 1,268 4 View

How can I obtain good crystals of heterocyclic organic compounds?

Solvent System crystallisation technique

07 June 2023 3,323 1 View

Does anyone know a good and free online database for GCHRMS analysis?

I am looking for a database that helps to interpret the GCHRMS spectra.

25 May 2022 1,573 0 View