Major microspecies calculations of D-amino acids

User d67ddc364e

02-03-2009 12:54:15

Dear all,





currently I am trying to define some properties for amino acids, mainly at pH 7.4. I use the L-amino acids as they come in the templates folder, so as polymer building blocks (with the stars as attachment points). I would also like to know the same properties of the corresponding D-amino acids but when I change the bond to create D amino acids out of the L amino acids, the molecule is ungrouped and the attachment points are gone.





I then regroup the molecule and select the option "generic", then add again the attachment points so I end up with the D-amino acid. I then want to calculate properties (tools -> other -> H bond donor/acceptor) of this molecule and tick the "take major microspecies" button and press OK. Nothing happens.





So how can I calculate the properties of such a molecule (or any polymer I draw, for that matter) at major microspecies @ pH 7.4? It works perfectly fine for all other things I draw, as long as I do not group them and add attachment points.





I hope someone can tell me what the problem is in my approach, thanks!

User d67ddc364e

02-03-2009 14:10:49

After an extensive search I have found the solution, it is actually very simple and I will put it up here for anyone to read who has the same question.





When you group the molecule, select "superatom (abbreviation)", then after the attachment points are set, all calculations will function normally :)