Nanoscience
and Technology
Research
Thrusts
.... .Nanostructures
.... .Biomimetics
..... Bio-Nano
- Combined Molecular Dynamics/Quantum Mechanics
(MD/QM): We are studying enzymes in the aromatic amino-acid pathways
using MD as a sampling technique and performing QM calculation of snapshots
of the MD trajectory. This way we increase sampling while using QM for
the making and breaking of bonds.
- Multi processor calculation of peptide folding pathways.
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