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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.


QTAIM and stress tensor interpretation of the (H2 O)5 potential energy surface.
T Xu, J Farrell, Y Xu, R Momen, SR Kirk, S Jenkins, DJ Wales
– J Comput Chem
Self-assembly of colloidal magnetic particles: energy landscapes and structural transitions.
J Hernández-Rojas, D Chakrabarti, DJ Wales
– Phys Chem Chem Phys
Structural analysis of high-dimensional basins of attraction.
S Martiniani, KJ Schrenk, JD Stevenson, DJ Wales, D Frenkel
– Phys Rev E
Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li<inf>0.5</inf>MnO<inf>2</inf>
ID Seymour, DJ Wales, CP Grey
– Journal of Physical Chemistry C
Trapping of hydrogen atoms inside small beryllium clusters and their ions
FY Naumkin, DJ Wales
– Chemical Physics Letters
Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl.
SP Niblett, VK de Souza, JD Stevenson, DJ Wales
– The Journal of chemical physics
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
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
The potential energy landscape for crystallisation of a Lennard-Jones fluid
VK de Souza, DJ Wales
ARTN 074001
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
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01223 336354

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