[gmx-users] how to simulate the transformation of loop
jalemkul at vt.edu
Wed Apr 17 03:24:06 CEST 2013
On 4/16/13 9:15 PM, aixintiankong wrote:
> In my system ,the loop is part of the active pocket of the protein. when the ligand is absent, the loop is disordered and if the ligand is present , the loop can transform into helix. i don't know how to the simulate the state of the shape of the loop at the different the situation. During the simulation, should i set the specific parameters in the mdp , such as temperature or the others
> please give me some advice .thank you !
Presumably, if the segment is a loop and you add the ligand, you will observe a
conversion to helix, and vice versa. There are no magic keywords or settings to
make this happen; it is a spontaneous behavior that should be observable during
the simulation. Note that structural conversions like this are heavily
dependent upon the force field. Make a wise choice.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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