I am a senior Computational Scientist in the Computational Chemistry Group at Daresbury Laboratory. I am involved in a few joint cross-group SCD projects, working on software development and applications:
1. My own 'interscale' simulation methodology with accelerated molecular dynamics (enabled in DL_POLY) and 'Cheshire' agile coarse-grain (CG) models for soft matter and biomolecular systems – initiated and funded within CCP5 and former IROR/Hartree projects; now contributing to the Multiscale Membrane Modelling project. This is the culmination of my efforts to make coarse-graining methods work seamlessly within the DL_Software suite.
2. A Python toolkit 'Shapespyer' to provide automated high-throughput simulation and analyses workflows for modelling soft condensed matter systems, such as self-assembling amphiphile aggregates and lipid-protein complexes.
I joined the CCG team informally in 2013 while working on the CCP5 flagship “Coarse-grain modelling" under Prof. Stephen Parker (Chemistry, University of Bath). At the time I led the development of coarse-graining tools: DL_CGMAP and DL_POLY interface in VOTCA toolkit. Since then I have worked on a few CCP5 flagship projects and contibuted to general-purpose simulation packages within the DL software suite, such as DL_POLY (CG and multiscale/interscale functionality) and DL_MONTE (efficient free energy and GCMC methods).
Overall, I have over 20 years of experience in advanced Monte Carlo and molecular dynamics simulation. My expertise covers a range of condensed and soft matter topics:
- Advanced Monte Carlo methods for free energy and entropy calculations
(1994 - 1998, Bachelor and Master degrees, St-Petersburg State University, Russia),
- Free energy and surface forces in constrained polymer systems
(1999 - 2003, PhD thesis, Lund, Sweden),
- Path integral density functional theory providing an exact numerical solution to quantum mechanical problems (2004-2005, Lyngby, Denmark).
- Ice nucleation barriers and initial stages of ice formation from advanced Monte Carlo simulations (2006 - 2009, Bradford, UK),
- Polypeptide folding and aggregation into amyloid fibrils from discontinuous molecular dynamics (2009 - 2012, Leeds),
- Supported lipid films under varying electric field via MC simulations (2011 - 2013, Leeds),
- Coarse-graining and multiscale simulation methodology using advanced MC and (accelerated) MD methods. (2013 – present, Bath, Daresbury)