Computational Modelling Group

Chris Pittock MChem(Hons) AMRSC

Position
Postgraduate Research Student
Institution
Chemistry (FNES)
Contact
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Chris obtained his Master of Chemistry degree in Computational Chemistry at the University of Surrey in 2008, with research concentrating on the electrostatic conditions of the i-FABP protein [PDB: 2IFB][1,2] using Hartree-Fock calculation.

His research projects are spread widely throughout the scope of computational chemistry, but do centre on the practical applications of the ONETEP code, which offers plane-wave DFT, at a linear-scaling computational cost:

  • Determining a method of using ONETEP to predict pKa. Once a robust method is established, future work will concentrate on systems which current pKa-prediction software cannot work with, yet is well within the capabilities of ONETEP [in collaboration with Evotec AG];
  • Predicting the activity of the Compound I intermediate of CYP450 using QM methods, expanding knowledge of the oxidation process within its reaction cycle [in collaboration with Accelrys Ltd.];
  • Applying electrostatic embedding[3] to a solvated protein-ligand complex, in order to produce more efficient calculations on biomolecular systems using QM methods and explicit solvent;
  • Assisting in the development of a novel MM-to-QM method[in progress] for predicting free energies of solvation and binding, using ONETEP and AMBER;
  • General testing and benchmarking of the ONETEP[4] executable, specifically with both single-processor setups and 'exotic' systems, such as spin-polarised or organometallic molecules;
  • Bug hunting of the ONETEP code, especially with features that are currently under development.

Chris has a wide practical background in computational chemistry software, such as HyperChem, Gaussian, MOE, alongside the Amber and NWChem software suites that dominate his work other than the prototype ONETEP program. In demonstrating his enthusiasm in the chemical sciences, he has also been admitted as an Associate Member of the Royal Society of Chemistry (AMRSC) since 2010.

Outside of study, Chris holds great interests in chipmusic and retro-computing, is HSE-qualified in First Aid and has a Chess Elo rating of ~1250. He also performs volunteering work, previously with St John Ambulance LINKS, and currently with the university cinema, Union Films.

[1] - Chmurzyńska, A; J. Appl. Genet. 2006, 47(1), 39–48.
[2] - Storch, J, Thumser, AEA; Biochimica et Biophysica Acta 2000, 1486, 28-44.
[3] - Fox, SJ, Pittock, C; Fox, T; Tautermann, CS; Malcolm, NOJ; Skylaris, C-K; J. Chem. Phys. 2011, 135, 224107.
[4] - Skylaris, C-K, Haynes, PD, Mostofi, AA, Payne, MC; J. Chem. Phys. 2005, 122, 084119.

Working with...

Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)

Projects

Gallery

'New Cartoon' visualisation of mutated cytochrome-c peroxidase protein (PDB: 2ANZ)