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SUMMARY:GPU acceleration of basin hopping global optimisation: towards a f
 ast and accurate method of predicting binding free energies of macromolecu
 les  - Rosemary G. Mantell\, Department of Chemistry\, Cambridge (Wales' g
 roup)
DTSTART:20141205T120000Z
DTEND:20141205T130000Z
UID:TALK55310@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:The Factorised Superposition Approximation (FSA) is a newly pr
 oposed computational method for predicting binding free energies of macrom
 olecules. Further work is needed to accelerate this method so that it is m
 ore 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. 
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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