Assuming your subject is your question:
protonation states of histidines - is there any way to treat it accurately
You can perform constant pH MD to look at the equilibrium protonation
population. See the description in the amber manuals.
Good luck!
Jason
On Fri, Jun 11, 2010 at 12:01 PM, Andrew Voronkov <drugdesign.yandex.ru>wrote:
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Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Jun 11 2010 - 10:30:06 PDT
