[AMBER] Deprotonation of Tyr

From: Sowmya Indrakumar <soemya.kemi.dtu.dk>
Date: Fri, 18 Aug 2017 15:24:46 +0000

Dear All,
I wish to perform simulations with varying salt concentration of NaCl of upto 200mM at a particular pH=7. I want to keep some of the Tyrosines in the deprotonated state.

So here, my question is, Can I perform these simulations using constant pH MD? Because, I think concentrations can be adjusted to upto 0.1M.

Is there any other way to consider doing the deprotonation?
Kindly, give me you're suggestion in this regard.

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Received on Fri Aug 18 2017 - 08:30:02 PDT
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