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SUMMARY:Towards first-principles biomimetic catalyst design - Greg Lever (
 TCM)
DTSTART:20140226T114000Z
DTEND:20140226T120000Z
UID:TALK50815@talks.cam.ac.uk
CONTACT:Dr. Mike Towler
DESCRIPTION:Proof-of-principle calculations demonstrating the power of lar
 ge-scale DFT methods\, performed in TCM and other groups\, are showing the
 ir relevance in studying systems of genuine biological interest. A benchma
 rk study on a large portion of the enzyme chorismate mutase (CM)\, using l
 inear-scaling density functional theory (DFT)\, will be discussed. Combine
 d quantum mechanics/molecular mechanics (QM/MM) methods\, where only the s
 ubstrate and a few residues are treated quantum mechanically have become i
 mportant within computational enzymology. A recent QM/MM study (Org. Biomo
 l. Chem.\, *9*\, 157\, (2011)) identified reaction pathways for the choris
 mate to prephenate rearrangement in solution and catalysed by CM. However\
 , recent advances in linear-scaling DFT now allow the accurate prediction 
 of transition state geometries and energetics whilst treating systems\, co
 mprising thousands of atoms\, fully quantum mechanically. Such an approach
  allows a comparison with QM/MM approaches\, using methods free from inacc
 uracies due to force field parameterisation and coupling between QM and MM
  regions. The DFT code ONETEP uniquely combines near-complete basis set ac
 curacy with a computational cost that scales linearly with atom number\, a
 llowing an accurate QM description of the enzyme. Large-scale DFT calculat
 ions on structures from the CM pathways described above have been performe
 d to address convergence of energies of activation and reaction with the n
 umber of protein atoms surrounding the active site. The calculations demon
 strate the need for a DFT treatment in order to accurately determine inter
 action energies between substrate and enzyme\, including the strain induce
 d in the enzyme. Further understanding of enzymatic principles from an ato
 mistic perspective will allow improved de novo computational enzyme design
 \, enabling biomimetic design principles to be drawn from biological catal
 ysts\, utilising their properties to advance industrial catalytic processe
 s.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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