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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.


Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters.
J Hernández-Rojas, F Calvo, DJ Wales – Physical chemistry chemical physics : PCCP (2016)
Energy landscapes for a machine learning application to series data.
AJ Ballard, JD Stevenson, R Das, DJ Wales – The Journal of chemical physics (2016) 144, 124119
Quantum tunneling splittings from path-integral molecular dynamics.
E Mátyus, DJ Wales, SC Althorpe – The Journal of chemical physics (2016) 144, 114108
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.
JO Richardson, C Pérez, S Lobsiger, AA Reid, B Temelso, GC Shields, Z Kisiel, DJ Wales, BH Pate, SC Althorpe – Science (2016) 351, 1310
Energy landscapes and persistent minima.
JM Carr, D Mazauric, F Cazals, DJ Wales – The Journal of chemical physics (2016) 144, 054109
Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings.
S Martiniani, KJ Schrenk, JD Stevenson, DJ Wales, D Frenkel – Phys Rev E (2016) 93, 012906
Response to "Comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)]
D Mehta, T Chen, JW Morgan, DJ Wales – The Journal of chemical physics (2015) 143, 247102
Grand and Semigrand Canonical Basin-Hopping.
F Calvo, D Schebarchov, DJ Wales – Journal of Chemical Theory and Computation (2015) 12, 902
How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers.
C Shang, JM Philpott, N Bampos, PD Barker, DJ Wales – Physical chemistry chemical physics : PCCP (2015) 17, 27094
Computational investigation of RNA CUG repeats responsible for myotonic dystrophy 1.
I Yildirim, D Chakraborty, MD Disney, DJ Wales, GC Schatz – Journal of Chemical Theory and Computation (2015) 11, 4943
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01223 336354

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