[gmx-users] simulation of oligomers/monomers

Kavyashree M hmkvsri at gmail.com
Mon Jul 18 07:08:09 CEST 2011

Dear users,

I am working on a protein which is a dimer (in the crystal structure),
predicted according top PISA.
and some of the homologous proteins are dimers (covalent /non-covalent) some
are monomers.
There has not been any literature regarding the fact that the functional
unit is a dimer, ie the enzyme
is not functional when the dimeric interface is disturbed due to mutations.
Also the active sites are not
shared among the dimeric partners. In this situation is it meningful to do a
simulation of monomers alone
and try to get some information.

In general is it necessary to simulate only the functional oligomers or
monomer also can be done ?

Thanking you
With Regards
M. Kavyashree
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