Mathematical Sciences Research Seminar Series

How to address big data problems in molecular simulations

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Seminars

As part of the School of Science and Technology Mathematical Sciences Research Seminar Series, Dr Antonia Mey, University of Edinburgh presents: How to address big data problems in molecular simulations.

  • From: Wednesday 6 February 2019, 1 pm
  • To: Wednesday 6 February 2019, 2 pm
  • Location: NHB 169, New Hall Block, Nottingham Trent University, Clifton Campus, Clifton Lane, Nottingham, NG11 8NS

Past event

Event details

As part of the School of Science and Technology Mathematical Sciences Research Seminar Series, Dr Antonia Mey, University of Edinburgh presents: How to address big data problems in molecular simulations.

Abstract

The use of molecular simulations as a predictive tool for chemistry and biology has gained popularity in recent years. Drug discovery pipelines now routinely use computational methods to diminish the search space of chemical compounds to be synthesised as potential drug targets. Simulations can also give atomistic detail into mechanisms and action pathways, where experiments lack the required detail. While large molecular simulation datasets can now be routinely generated, open questions still remain in terms of optimal data generation, particularly in a multi scale contexts, and how to optimally analyse these large sets of data. In my talk, I will give an overview of common mathematical tools used for the analysis of molecular simulations. In particular, I will focus on dimensionality reduction techniques for time-series analysis of molecular simulations, and methods to estimate equilibrium and dynamic properties such as Markov state modelling and diffusion maps. Furthermore, I will explore how machine learning can be used to automatically learn how to drive simulations to explore biologically relevant processes in an iterative automatic fashion; a research project I am actively pursuing in collaboration with mathematicians at the University of Edinburgh.

Hosted by Dr Lama Hamadeh

All Welcome

For any enquiries please contact Dr David Chappell.

Location details

Room/Building:

NHB 169, New Hall Block

Address:

Nottingham Trent University
Clifton Campus
Clifton Lane
Nottingham
NG11 8NS

Past event

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