[gmx-users] How to built a protein model basing on the X-ray diffraction structure at different pH environment

zjim fit_tone at 163.com
Wed Jan 12 07:15:50 CET 2005

As both the basic and acidic amino acid will be different protonation state at different pH environment,  the pH will greatly affect the structure and function of protein. while the positions of hydrogen is hard to be earned using X-ray diffraction method, Is there  a way to built  protein models at different pH environment basing on a X-ray diffraction structure? 
Maybe a soft will do, does somebody know it, please give some advice,.
thank you in advice
zhou jinming

Shanghai Institute of Organic Chemistry
Computational Chemistry Lab
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