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Please visit greglever.github.io for my current webpageGreg Lever | Cavendish HomepageRoom 538, Mott Building - Ext: 37216Theory of Condensed Matter (TCM) Group Cavendish Laboratory 19, J. J. Thomson Avenue Cambridge CB3 0HE United Kingdom Email: gl319 at cam.ac.uk Tel: +44 (0)1223 337 216 TCM Fax: +44 (0)1223 337 356 Skype ID: levergreg http://www.tcm.phy.cam.ac.uk/~gl319   |
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I am a Biological Physics PhD student under the supervision of Prof. M. C. Payne FRS and Dr. D. J. Cole with funding from the Engineering and Physical Sciences Research Council, working on applications of quantum mechanics to systems of biological interest including enzyme catalysis along with protein structure and dynamics. In particular I am implementing the ONETEP software package to enable Linear Scaling Density Functional Theory ab initio investigations (i.e. from first principles) of very large systems involving the interactions of proteins and enzymes with small target substrates. I am combining these calculations with the use of the QM/MM methods that enables longer time-scales and larger sampling to be acquired and then focussing on particular static samples with the OPTIM software package to enable geometry optimisation of starting and final structures and transition state searching on intermediate structures to be performed, in order to generate a quantum-mechanical pathway of an enzyme-catalysed reaction. This pursuit will allow us to try to answer some of the most fundamental questions in enzymology and catalysis.
The general direction of my research includes investigating both energy minima and transition states of small molecules interacting with large enzymes during biocatalysis through a combination of QM/ MM to generate snapshots of conformations during a reaction and then focussing on these snapshots with more rigorous quantum mechanical methods such as linear-scaling density functional theory to perform geometry optimisation on reactants and product and transition state searching. I am also interested in using the atomic partial charges derived from quantum mechanical methods and using these to improve upon the partial charges in existing force fields. Another aspect of my work involves protein folding from a quantum mechanical perspective and how this can further our understanding of why and how proteins fold to more energetically favourable configurations. I am also using the AMBER code to enable longer time scale Molecular Dynamics and QM/MM- PBSA simulations to be performed, allowing predictions of the properties of biological systems otherwise unamenable to experiment.
The work described in these pages was performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service, provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England. As of November 2010 I was admitted an Associate Member of the Institute of Physics. I am currently based in the Theory of Condensed Matter group of the Cavendish Laboratory in the University of Cambridge along with Magdalene College as of October 2010.
A copy of my CV is available here.
2014
"Large-Scale Density Functional Theory Transition State Searching in Enzymes", G. Lever, D. J. Cole, R. Lonsdale, K. E. Ranaghan, D. J. Wales, A. J. Mulholland, C.-K. Skylaris and M. C. Payne - J. Phys. Chem. Lett. 5, 3614, (2014) Online Copy.
2013
"Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules", G. Lever, D. J. Cole, N. D. M. Hine, P. D. Haynes, and M. C. Payne - J. Phys.: Condens. Matter, 25, 152101, (2013) (Fast Track Communication). Online Copy. Chosen for inclusion in IOPselect collection. Labtalk article also available.
2012
"A Uniformly Derived Catalogue of Exoplanets from Radial Velocities", M.D.J. Hollis, S.T. Balan, G. Lever and O. Lahav - Mon. Not. R. Astron. Soc. 423, 2800 (2012). Online copy.
2011
"Model system for controlling strain in silicon at the atomic scale", P. Studer, S.R. Schofield, G. Lever, D.R. Bowler, C.F. Hirjibehedin and N.J. Curson - Phys. Rev. B, 84, 041306, (2011). Online copy.
2010
"Uniformly Derived Orbital Parameters of Exo-Planets using EXOFIT", S.T. Balan, G. Lever and O. Lahav - Astronomical Society of the Pacific Conference Series, 430, 122, (2010). Online copy.
Towards first-principles biomimetic catalyst design G. Lever. Electronic Structure Discussion Group talk in the TCM group in the Cavendish Laboratory in Cambridge. (Feb 2014)
Large Scale Density-Functional Studies of Chorismate Mutase. G. Lever. 2nd Annual CCP-BioSim Conference, Frontiers of Biomolecular Simulation, Nottingham University. (March 2013)
DFT: Not working for proteins ? G. Lever. Electronic Structure Discussion Group talk in the TCM group in the Cavendish Laboratory in Cambridge. (Jan 2013)
Transition State Searching in ONETEP: Application to Chorismate Mutase - G. Lever. ONETEP Developer's Group contributed talk in Cambridge. (July 2012)
Enzyme catalysis from linear-scaling DFT: Application to Chorismate Mutase - G. Lever. Contributed talk at American Chemical Society 243rd Annual Meeting in San Diego, California. (March 2012)
Physics At Work 2011, TCM and the Physics of Life - G. Lever. Helping to spread the excitement of modern physics research to students who will soon be making career and examination choices, and is a vital component in encouraging the next generation of scientists. Online Copy (Talks given 19-23 Sept. 2011, coverage on Anglia Regional News)
Linear-Scaling DFT Approach to Enzyme Catalysis - G. Lever, L.P. Lee, D.J. Cole, D.J. Wales, C.-K. Skylaris and M.C. Payne (Posters presented May, June and July 2011 and Jan. 2012)
Building a Business Case for more in silico modelling in the Pharmaceutical Industry - G. Lever, A. Eiden, J. Loh, A, Nicolas, P. Zulaica and B. Agoram. Online Copy (Talk given March 2011)
15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) - UCL, 30 June - 4 July 2014
Interface between experimental and theoretical approaches to energy-related enzyme catalysis - UCL, 4 - 6 June 2014
3rd Annual CCP-BioSim Conference - University of Edinburgh, 21 - 23 May 2014
CCP9 Young Researchers' Meeting - Clare College, Cambridge, 31 May - 2 April 2014
LMF/QSGW Workshop - Daresbury Laboratory, March 17 - 19 2014
Procter & Gamble PhD Seminar - P&G Brussels Innovation Centre, April 21 - 25 2013
2nd Annual CCP-BioSim Conference, Frontiers of Biomolecular Simulation, March 25 - 27 2013
CECAM/Psi-K/ESF Efficient Localised orbitals for large systems, strong correlations and excitations, Cavendish Laboratory. July 2-5 2012.
Computational Molecular Science 2012, Royal Agricultural College, Cirencester. June 24-27 2012.
American Chemical Society 243rd Annual Meeting, San Diego, California, USA. March 25-29 2012.
Frontiers in Biomolecular Simulation - Modelling Processes on a Large Scale, Physikzantrum Bad Honnef, Germany. January 22-25 2012.
Physics of Living Matter, Centre for Mathematical Science, University of Cambridge. September 19-20 2011.
Strongly Correlated Electron Systems 2011, Cambridge, UK. 29 August - 3 September 2011.
Psi-K/CECAM/CCP9 Biennial Graduate School in Electronic Structure Methods, Department of Materials, University of Oxford. July 10-16 2011.
Royal Society of Chemistry Theoretical Chemistry Group Conference, University of Nottingham. June 27-29 2011.
India-UK Workshop on Trends in Biophysics: from in silico molecules to in vivo and vitro proteins - Dept. of Physics and MOAC Research Centre, University of Warwick. May 17-19 2011.
Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approached to Biochemistry (and Beyond) - CECAM-HQ-EPFL, Lausanne, Switzerland. February 14-18 2011.
MOE User Group Meeting - Wellcome Trust, Hinxton Hall, Cambridge. October 18-21 2010.
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Greg Lever
Last Updated: 17 October 2013 09:10
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