GPU acceleration of basin hopping global optimisation: towards a fast and accurate method of predicting binding free energies of macromolecules

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• Rosemary G. Mantell, Department of Chemistry, Cambridge (Wales' group)
• Friday 05 December 2014, 12:00-13:00
• Unilever Lecture Theatre, Department of Chemistry.

If you have a question about this talk, please contact Dr. Judith B. Rommel.

The Factorised Superposition Approximation (FSA) is a newly proposed computational method for predicting binding free energies of macromolecules. Further work is needed to accelerate this method so that it is more computationally feasible and also to determine whether the method can accurately reproduce relative binding free energies. Here, I present the work done in the first year of my PhD in accelerating basin hopping global optimisation, integral to FSA , using Graphics Processing Units (GPUs). I also outline my future plans for this work.

This talk is part of the Extra Theoretical Chemistry Seminars series.

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