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SUMMARY:Understanding Biology from the Atomistic Scale - Professor Mike Pa
 yne\, Cavendish Laboratory
DTSTART:20061116T141500Z
DTEND:20061116T144500Z
UID:TALK5313@talks.cam.ac.uk
CONTACT:Duncan Simpson
DESCRIPTION:It is known from extensive experience in the physical sciences
 \, that the behaviour of systems at the atomistic scale can be accurately 
 predicted using parameter free quantum mechanical calculations based on de
 nsity functional theory. These calculations are often referred to as ‘fi
 rst principles’ or ‘_ab initio_’. Such calculations have made a sign
 ificant contribution to our understanding of many physical and chemical pr
 ocesses. One would hope that providing the same degree of understanding of
  processes in biology would have a profound impact. However\, the system s
 izes and timescales needed to study biological problems make the applicati
 on of first principles techniques extraordinarily challenging. In this tal
 k\, I shall describe two computational techniques we are currently develop
 ing that\, we hope\, will make first principles calculations on biological
  systems accessible to all researchers. The first of these techniques is O
 NETEP\, a density functional theory code whose computational cost scales l
 inearly with the number of atoms in the system. ONETEP allows first princi
 ples calculations to be routinely performed on systems containing many tho
 usands of atoms. The second of these techniques is a hybrid or ‘QM/MM’
  modelling scheme which we are developing in collaboration with Dr. De Vit
 a of King’s College\, London. In this scheme\, the quantum mechanical ca
 lculations are only applied where and when they are needed and\, in contra
 st to other schemes\, the choice of where to apply the quantum mechanical 
 calculations can be delegated to the computer.
LOCATION:Kaetsu Centre\, New Hall
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