Nitin Kulhar

2 Questions 2 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 6,951 3 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 4,299 6 View