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Professor David Wales ScD, FRSC, FRS

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.


Kinetic Transition Networks for the Thomson Problem and Smale’s Seventh Problem
D Mehta, J Chen, DZ Chen, H Kusumaatmaja, DJ Wales – Phys Rev Lett (2016) 117, 028301
Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.
J Sarka, AG Császár, SC Althorpe, DJ Wales, E Mátyus – Physical chemistry chemical physics : PCCP (2016)
Energetically favoured defects in dense packings of particles on spherical surfaces
S Paquay, H Kusumaatmaja, DJ Wales, R Zandi, P van der Schoot – Soft Matter (2016) 12, 5708
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 mm
WT Cole, JD Farrell, DJ Wales, RJ Saykally – Science (2016) 352, 1194
Energy landscapes for a machine-learning prediction of patient discharge.
R Das, DJ Wales – Phys Rev E (2016) 93, 063310
Conformational Energy Landscape of the Ritonavir Molecule
D Chakraborty, N Sengupta, DJ Wales – J Phys Chem B (2016) 120, 4331
Dynamical properties of two- and three-dimensional colloidal clusters of six particles.
B Fačkovec, JW Morgan, DJ Wales – Physical chemistry chemical physics : PCCP (2016) 18, 12725
Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters
J Hernández-Rojas, F Calvo, DJ Wales – Physical chemistry chemical physics : PCCP (2016) 18, 13736
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
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01223 336354

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