charge for a protein at a certain pH ...

ChemAxon b124dd5f17

28-10-2004 08:36:51

Recieved via email
I tend to work with proteins (PDB files); Is there a way to use the charge tool to calculate the charge for a while protein at a certain pH, or some way to sum all the fractional formal charges from the 'major microspecies'? The same with the 'H bond donor-acceptor' tool; can it somehow be applied to the whole protein molecule?

User 851ac690a0

28-10-2004 17:01:52

Since the number of ionizable groups are very large in proteins, presently you can use neither the charge nor the hydrogen bond tools.

We will develop a method for these types of calculations. It will be public soon.

Best Regards,