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Software development for computational structural biology


Suitable for

Mathematics and Computer Science, Part C
Computer Science and Philosophy, Part C
Computer Science, Part B
Computer Science, Part C


Several projects are available to implement new algorithms or protocols into the MOSAICS ( software package. The first project would aim for the development of new analysis tools to interpret the simulation result. For example, the new protocol would take (input) a structural similarity mearure and a trajectory of simulated conformations and would produce (output) a measure of structural diversity of conformations visited. In the second project, students would implement and compare different physical models to describe hydrogen bonding, which is among the most important canonical interactions that stabilize the double helical DNA.


The project is recommended for students who took the Geometric Modelling and Computer Animation courses as well as have some interest in Numerical Methods (e.g. solution of Ordinary Differential Equations) and their applications to atomistic simulations.