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];
Producing Bader Analysis[3] output from electron-density plots produced using the ONETEP code [in collaboration with Accelrys Ltd.];
Comparing calculated free solvation energies of small molecules in explicit solvents, using both MM-PBSA (and derived ONETEP-PBSA) methods, plus thermodynamic cycles;
Applying electrostatic embedding[in submission] 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 Free Energy Perturbation method[in progress] using ONETEP and AMBER;
General testing and benchmarking of the ONETEP[5] executable, specifically with single-processor setups;
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.
Outside of study, Chris hosts an occasional podcast based on chipmusic, is HSE-qualified in First Aid and has a Chess Elo rating of ~1250.
Chmurzyńska, A. J. Appl. Genet. 2006, 47(1), 39–48.