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The Centre for Scientific Computing



I am undertaking a CDT in scientific computing at the University of Cambridge. Before this I studied Physics with Nanotechnology at the University of Leicester. My focus of study is computational water models, which are used in large molecular dynamics simulations of proteins interacting with drugs. As water makes up a large part of the simulation a complicated model can quickly become computationally expensive. However, water can play a pivotal role in the chemistry around protein active sites, and an oversimplified model can lose vital information. The aim is to include the quantum mechanical effects of water in such simulations and compare to existing water models.

CDT student 2014-15
Mr Ben  Irwin
Not available for consultancy