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What we do...
The research focus of the
Walker Molecular Dynamics (http://www.wmd-lab.org),
based at the San Diego Supercomputer
Center at the University of California San Diego, encompasses the
fields of computational chemistry, molecular biology and high
performance computing. The lab is particularly interested in the
development of efficient algorithms for parallel computation of
Quantum Mechanical and hybrid Quantum/Molecular Mechanical (QM/MM)
techniques as well as improvements in the computational efficiency
and accuracy
of classical MM dynamics simulations. The research also focuses on
the use of MM and QM/MM Molecular Dynamics algorithms for the
determination of physical and chemical properties of protein based
systems.
The
lab is funded through a combination of grants from the National Science Foundation (NSF), the University of California,
NVIDIA, Microsoft and the UK Foreign and Commonwealth Office,
Department for Business, Innovation and Skills. Practical applications of the
techniques developed in the lab include the development of next
generation viral inhibitors, improvements in bio-ethanol production,
drug discovery and advanced algorithms for high performance of
scientific application on supercomputers.
The lab is also closely involved with the
development of the
AMBER
molecular dynamics software.
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