the problems gets more difficult to me ... :-(
i want to substitute a single peptide bond in a normal sequence with an
ester bond. i have problems finding the right parameters for an ester
bond, does somebody has done something similar? i would be very happy
about any help.
thanks in advance//
carsten
dear all//
i need to parameterize a non-natural amino acid residue.
i have a problem with assigning the charges, how should i scale them? i
can obtain quantum chemical charges from AM1 to {HF,DFT}/6-31G* and
further, but how to include (scaling, i now where to write them) them in
the force field?
thanks a lot//
carsten
--
dr carsten baldauf
biotechnologisches zentrum der tu dresden
http://www.biotec.tu-dresden.de/pisabarro
http://www.biotec.tu-dresden.de/~carstenb
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