charge for a protein at a certain pH ...

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Quote:

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?

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,





Jozsef