On Sun, May 17, 2015 at 6:05 AM, Shailesh Pandey <shaileshp51.gmail.com>
wrote:
> Thank you jason for your suggestion
>
> If you can suggest me some useful reading books/papers ragarding
> How to account protonation state changes in thermodynamic cycle,
> it would be a great help
>
This is the basis behind pKa and constant pH molecular dynamics
calculations.
I worked on this problem extensively in graduate school, and my
dissertation has an introduction to these methods as well as a list of
sources where you can learn more:
dx.doi.org/10.13140/2.1.4501.1844
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon May 18 2015 - 06:30:03 PDT
