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Machine Learning and Data Analytics for Protein Science


Molecular dynamics simulations of proteins have had a great impact on the understanding of biological function and pathogenic effects of mutations. The opportunity for faster simulation algorithms and GPU-parallelisation has boosted the ability to investigate proteins moving from single cases to large studies. Despite this, a great challenge remains in extracting meaningful data from larger terabyte-size trajectories. We have developed several methods to address these challenges using data analytics and machine learning.

Research papers