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!
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!