Parameters and topologies for aa at different protonation states

From: Bartosz Dobrzelecki (noplease_at_phys.uni.torun.pl)
Date: Fri Jan 23 2004 - 06:45:26 CST

Dear colleges,

I would like to perform MD simulations of protein in various pH. Are
there any predefined parameters and topologies for charged amino acids
(ARG+ --> ARG0, LYS+ --> LYS0, GLU- --> GLU0, ect.)

Can you give me some references to papers dealing with this problem (MD
in acidic and basic environments).

Regards,
Bartek D.

-- 
Bartosz Dobrzelecki         Theoretical Molecular Biophysics Group
                      Nicolas Copernicus University, Torun, Poland
PGP:    http://www.phys.uni.torun.pl/~noplease/bdobrzelecki.pubkey

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