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Professor David Wales ScD, FRSC

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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.


Quasi-combinatorial energy landscapes for nanoalloy structure optimisation.
D Schebarchov, DJ Wales – Physical chemistry chemical physics : PCCP (2015)
Equilibrium Molecular Thermodynamics from Kirkwood Sampling
S Somani, Y Okamoto, AJ Ballard, DJ Wales – J Phys Chem B (2015) 150512142743000
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
Exploiting the potential energy landscape to sample free energy
AJ Ballard, S Martiniani, JD Stevenson, S Somani, DJ Wales – Wiley Interdisciplinary Reviews: Computational Molecular Science (2015) 5, 273
Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
ST Chill, J Stevenson, V Ruehle, C Shang, P Xiao, JD Farrell, DJ Wales, G Henkelman – Journal of Chemical Theory and Computation (2014) 10, 5476
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations.
AJ Ballard, DJ Wales – Journal of Chemical Theory and Computation (2014) 10, 5599
Energy landscapes, folding mechanisms, and kinetics of RNA tetraloop hairpins
D Chakraborty, R Collepardo-Guevara, DJ Wales – Journal of the American Chemical Society (2014) 136, 18052
The effect of dispersion damping functions on the structure of water clusters
J Hernandez-Rojas, DJ Wales – Chemical Physics (2014) 444, 23
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