jp6b10511_si_005.avi (8.14 MB)
Concentration Dependent Self-Assembly of TrK-NGF Receptor Derived Tripeptide: New Insights from Experiment and Computer Simulations
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posted on 2016-12-02, 00:00 authored by Parikshit Moitra, Yashonath Subramanian, Santanu BhattacharyaEarly
research has shown that many neurodegenerative diseases are
associated with the absence of a short and natural tripeptide sequence,
Lys-Phe-Gly (KFG). Herein we report results of both experiments and
extensive MD simulations of this tripeptide to understand the self-assembly
and morphology as a function of its concentration. Morphologies of
the aggregates formed by the tripeptide at low concentration (vesicles),
and at high concentration (nanotubes) are studied by several independent
3 μs long Martini coarse-graining MD simulation runs. Further,
prediction from MD at still higher concentrations about the formation
of rectangular blocks, reported for the first time, has been verified
through laboratory experiments. Thus, the computational studies performed
are in agreement with the experimental findings observed in our laboratory
and a complete control over the formation of various nanostructures
is achieved simply by changing the concentration of a short and naturally
conserved tripeptide.