Solvated "molecular printboard", a functionalised
monolayer used in nanopatterning
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Macromolecules and extended nanostructures can be simulated
using molecular dynamics (MD).
In this method, the motion of individual atoms is worked out from
classical Newtonian mechanics, with interatomic forces fitted to
experimental or quantum mechanical data.
This allows us to probe the structure, dynamics and energetics of systems
of the order of up to 106 atoms over 102 nanoseconds.
High performance supercomputing facilities allow us to run
our simulations using parallel programming over thousands of processors.
We use these molecular dynamics simulations to model the assembly
and functionality of large macromolecular systems including monolayers,
proteins, nanoparticles and membranes, providing leads for experimental
efforts to fine-tune existing (bio)nanotechnology and health applications
and also design and engineer cheaper, safer and more functional systems.
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Our group does research in Theoretical and Computational Chemistry and Physics, Material Science, Microelectronics, and Nanotechnology;
with applications in Drug design, Molecular printboards, High-k oxides, Metal oxides, Transparent conductive oxides, Fullerenes, Carbon nanotubes, Graphene, Semiconductor nanowires, Semiconducting quantum dots, Self-assembly, Molecular recognition, Protein, Nanoparticles, High performance computing (HPC), Surface interactions, Materials and Surfaces, Nanobiotechnology, Molecular electronics, Low-dimensional semiconductors, Quantum electronics, Quantum transport;
using Molecular Mechanics (MM), Molecular Dynamics (MD), First principles methods, Ab initio, Density Functional Theory (DFT), Open-boundary electron transport simulations, Hartree-Fock (HF), Quantum chemistry, Computer simulations, Modelling/Modeling.
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