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SUMMARY:Free energy methods for computer-aided drug design - Daniel Cole (
 TCM)
DTSTART:20160121T120000Z
DTEND:20160121T130000Z
UID:TALK63336@talks.cam.ac.uk
CONTACT:Salvatore Tesoro
DESCRIPTION:Rational\, computer-aided design of small molecules with desir
 able pharmacological properties is needed to reduce the costs and increase
  the success rate of the drug development process. Free energy methods\, i
 n combination with molecular dynamics or Monte Carlo sampling\, are partic
 ularly attractive because\, in principle\, they provide a rigorous means t
 o compute the free energy of binding of a potential drug molecule to its r
 eceptor.\n\nIn this talk\, I will review the use of free energy perturbati
 on theory to describe the thermodynamics of drug-receptor binding. I will 
 present some of the pitfalls of the methods\, including incomplete samplin
 g of conformational space and inaccuracy in the underlying molecular mecha
 nics force field. Finally\, I will describe how we can improve the reliabi
 lity of free energy methods through enhanced sampling methods and improve 
 their accuracy by parameterising the force field using the ONETEP large-sc
 ale quantum mechanics software. These improvements will be illustrated thr
 ough application to the\nstudy of small molecule inhibitors of HIV reverse
  transcriptase and p38 kinase.
LOCATION:TCM Seminar room\, 530 Mott building
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