Jay M

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Questions related from Jay M

Can I use 2D structures of chemical compounds from subscribed journals in in silico research ?

I would like to take the iupac names or 2 D structures of chemical compounds mentioned in publications which are not free. But these compound names are mentioned in abstract or supporting...

26 March 2021 3,327 2 View

Do I need copyright clearance for using 3D structures of chemical compounds in insilico research ?

As part of an insilico study, I generated virtual analogues based on the 3D structures of patented drugs and chemical compounds which were published in journals requiring copyright clearance. Some...

22 March 2021 6,208 3 View

Does it make sense to perform MD simulations on 1 chain of a homodimer?

I am short on computational power.....So am not able to do Molecular dynamics simulations on an enzyme which is a homo dimer..... I could manage simulation on 1 monomer out of this homo dimer from...

02 May 2016 9,068 3 View

Is a keto group( =O group) of a ligand getting converted to -OH group after PRODRG optimization wrong or right ?

I have a ligand whose original structure has =O(double bonded oxygen - keto group) attached as a functional group to the main ligand molecule. When I optimize the geometry with PRODRG2, the group...

02 May 2016 7,461 3 View

Is there a modelling software which can model 3-10 helix in protein models?

I am preparing receptor files for docking. I have a crystal structure which is a homodimer. It has some residues missing in 1of the monomer but resolved in the other. It also has some...

19 March 2016 6,790 5 View