Department of Chemistry

Stephen Wells

 

1 South 0.15
Email: s.a.wells@bath.ac.uk

Phone: 01225 386893

 

Dr Stephen Wells

Profile

My research is principally directed at modelling the rigidity and intrinsic flexibility of atomic framework structures, especially proteins considered as molecular frameworks, and framework mineral structures such as zeolites. I work on physically-based methods to achieve realistic and informative all-atom simulations of flexible motion in proteins, using desktop computing resources. I have recently joined the "M4" project on metastable materials, and am extending my methods to model organic and hybrid frameworks such as MOFs and ZIFs.

I studied Natural Sciences at St. John's College, Cambridge, obtaining an M.Sci in physics, and a Ph.D. in mineral physics from the Department of Earth Sciences, Cambridge. I have postdoctoral research experience at the Royal Institution, London, as part of the national eMinerals initiative; at Arizona State University, where my "FRODA" software for protein flexible motion simulation was successfully commercialised with uptake by pharmaceutical companies; and at the University of Warwick, where I held a Leverhulme Early Career fellowship. I have lectured mathematical methods and physics at Warwick and at Bath.

I maintain and develop the "GASP" code for geometric analysis and simulation in framework mineral structures, which can be freely used by academics.

Research interests

  • Template-based geometric simulation of flexible motion in frameworks. Geometric simulation and analysis using "GASP" (geometric analysis of structural polyhedra).
  • Framework flexibility, compression mechanisms and the "flexibility window" in zeolite frameworks and MOFs.
  • Rapid simulations of flexible motion in proteins, using a combination of template-based geometric simulation (FRODA), elastic network modelling (ElNemo), and "pebble-game" rigidity analysis (FIRST).
  • Large-amplitude flexible motion in proteins; mainchain flexibility; conformational flexibility; protein structural biology; protein structural biophysics.

 

Publications

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