skip to content

Professor David Wales ScD, FRSC

Portrait of dw34

The self-assembly of complex mesoscopic structures, the folding of proteins, and the complicated phenomenology of glasses are all manifestations of the underlying potential energy surface (PES). In each of these fields related ideas have emerged to explain and predict chemical and physical properties in terms of the PES. In studies of clusters and glasses the PES itself is often investigated directly, whereas for proteins and other biomolecules it is also common to define free energy surfaces, as the figure below illustrates for lysozyme.

Applications of energy landscape theory in my group range from studies of tunnelling splitting patterns in small molecules to computer simulation of protein folding and misfolding, including aggregation of misfolded proteins. Other active research topics include global optimisation and investigation of how the thermodynamic and dynamic properties of glasses are related to the underlying PES.

Two recent advances are now providing new insight into larger systems. Discrete path sampling enables dynamical properties to be obtained efficiently, and is being used to calculate folding rates for proteins. Unexpected connections between dynamics and thermodynamics have also been revealed by the application of catastrophe theory to energy landscapes, and new results are now being obtained to characterize phase transitions.


Energy landscapes of a hairpin peptide including NMR chemical shift restraints.
JM Carr, CS Whittleston, DC Wade, DJ Wales – Physical chemistry chemical physics : PCCP (2015)
Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory
Z Cournia, TW Allen, TW Allen, I Andricioaei, B Antonny, D Baum, G Brannigan, NV Buchete, JT Deckman, L Delemotte, C Del Val, R Friedman, P Gkeka, HC Hege, J H̩nin, MA Kasimova, MA Kasimova, A Kolocouris, ML Klein, S Khalid, MJ Lemieux, N Lindow, M Roy, J Selent, M Tarek, M Tarek, F Tofoleanu, S Vanni, S Urban, DJ Wales, JC Smith, AN Bondar РJournal of Membrane Biology (2015)
Exploring the potential energy landscape of the Thomson problem via Newton homotopies
D Mehta, T Chen, JW Morgan, DJ Wales – The Journal of chemical physics (2015) 142, 194113
Quasi-combinatorial energy landscapes for nanoalloy structure optimisation.
D Schebarchov, DJ Wales – Physical chemistry chemical physics : PCCP (2015)
Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses
C Shang, CS Whittleston, KH Sutherland-Cash, DJ Wales – Journal of Chemical Theory and Computation (2015) 11, 2307
Equilibrium Molecular Thermodynamics from Kirkwood Sampling
S Somani, Y Okamoto, AJ Ballard, DJ Wales – J Phys Chem B (2015) 119, 6155
Structures and energy landscapes of hydrated sulfate clusters
LC Smeeton, JD Farrell, MT Oakley, DJ Wales, RL Johnston – Journal of Chemical Theory and Computation (2015) 11, 2377
Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape
DJ Wales – The Journal of chemical physics (2015) 142, 130901
Free energy basin-hopping
KH Sutherland-Casha, DJ Wales, D Chakrabarti – Chemical Physics Letters (2015) 625, 1
Harmonic superposition method for grand- canonical ensembles
F Calvo, DJ Wales – Chemical Physics Letters (2015) 623, 17
  • 1 of 36
  • >

Research Group

Research Interest Groups

Telephone number

01223 336354

Email address