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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.

Publications

Certification and the potential energy landscape.
D Mehta, JD Hauenstein, DJ Wales – The Journal of chemical physics (2014) 140, 224114
Potential energy landscape of the two-dimensional XY model: Higher-index stationary points
D Mehta, C Hughes, M Kastner, DJ Wales – The Journal of chemical physics (2014) 140, 224503
An inversion-relaxation approach for sampling stationary points of spin model Hamiltonians.
C Hughes, D Mehta, DJ Wales – The Journal of chemical physics (2014) 140, 194104
Clusters of Coarse-Grained Water Molecules.
JD Farrell, DJ Wales – The journal of physical chemistry. A (2014) 140311180522004
Chemistry, geometry, and defects in two dimensions.
DJ Wales – ACS Nano (2014) 8, 1081
A kinetic approach to the sequence-aggregation relationship in disease-related protein assembly.
B Barz, DJ Wales, B Strodel – J Phys Chem B (2014) 118, 1003
Proton transfer pathways, energy landscape, and kinetics in creatine-water systems.
O Ivchenko, CS Whittleston, JM Carr, P Imhof, S Goerke, P Bachert, DJ Wales – J Phys Chem B (2014) 118, 140214114320005
Observation time scale, free-energy landscapes, and molecular symmetry.
DJ Wales, P Salamon – Proceedings of the National Academy of Sciences of the United States of America (2014) 111, 617
Communication: a new paradigm for structure prediction in multicomponent systems.
D Schebarchov, DJ Wales – The Journal of chemical physics (2013) 139, 221101
A conformational factorisation approach for estimating the binding free energies of macromolecules
K Mochizuki, CS Whittleston, S Somani, H Kusumaatmaja, DJ Wales – Physical chemistry chemical physics : PCCP (2014) 16, 2842
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Research Group

Research Interest Group

Telephone number

01223 336354

Email address

dw34@cam.ac.uk