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studies on modelling arginine

Alex Singer singer at sickkids.on.ca
Tue Jun 18 10:25:26 EST 1996

Does anyone know of any molecular modelling or molecular orbital studies
which have been done on arginine or any small molecule containing a guanidinium
group?  I am interested in three things, firstly the magnitude of the barrier
to rotation about the C-N bonds, whether or not there can be a small population 
in which the one C atom and 3 N atoms are not planar (probably not, but you never
know), and in the case of any singly-substituted guanidinium group ie including arginine,
whether a difference in the barrier to rotation is observed (in the case of arginine)
between the Ne-Cz versus Cz-Nh bonds, and if so what is the reason for this.  Any helf
help would be appreciated.                           


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