[gmx-users] Re:How to define the protonated state of a protein

PeiQuan Chen gromacs at 163.com
Fri Oct 29 10:21:36 CEST 2004

Dear gmx-users,

>The protonation state for a residue in a particular protein may be 
>different from the residue's protonation state in solution, so to be more 
>confident you have it right you need to do a pK calculation, which takes 
>into account other charges in the protein and the fact that the bulk of the 
>protein has different dielectric properties from electrolyte.	

Thank you for Eric respond. Does anybody have experience in pKa calculation? 
Do you mind telling me which software which is free to obtain to do these Job?

Thank you in advance!

Sincerely yours
PeiQuan Chen
PeiQuan Chen, Ph.D Student, Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone:	(86)2223507510(HOME) (86)23505264 Mobile Phone: (+86)13920675030
pqchen at mail.nankai.edu.cn

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