Nitin Kulhar

4 Questions 4 Answers 0 Followers

Questions related from Nitin Kulhar

How would a UKS treatment affect the geometry optimization (DFT-D3; ORCA 5.0) of a closed-shell system?

I am running a DFT-D3 geometry optimization with ORCA5.0 of a condensed system (a portion of a pdb file; no metal ions). What I did? - I assumed it to be a closed-shell system but applied UKS...

03 March 2022 7,020 3 View

How to maintain connectivity in condensed systems subjected to geometry optimisation using ORCA software?

Geometry optimisation with ORCA, starting with an input file containing the initial geometry in 'xyz' format, leads to unusual connectivity - disappearance of multiple bonds and appearance of...

07 April 2021 9,289 2 View

Does a sulfhydryl enzyme necessarily imply a catalytic cysteine?

Could an enzyme be sensitive to sulfhydryl specific inhibitors on account of cysteine(s) away from the catalytic pocket?

14 July 2020 4,375 6 View

Could multiple asynchronous interactions between the substrate and a catalytic residue lead to higher B-values in the complex structure?

An atom of a catalytic residue side-chain would have a high B-value in the complex structure (from x-ray crystallography) if it participates in multiple asynchronous interactions with a substrate....

16 February 2020 709 0 View