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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.


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
Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method
Q Lu, J Kim, JD Farrell, DJ Wales, JE Straub – The Journal of chemical physics (2014) 141, 18C525
Large-Scale Density Functional Theory Transition State Searching in Enzymes
G Lever, DJ Cole, R Lonsdale, KE Ranaghan, DJ Wales, AJ Mulholland, C-K Skylaris, MC Payne – The Journal of Physical Chemistry Letters (2014) 5, 3614
Direct Observation of Intermediates in a Thermodynamically Controlled Solid-State Dynamic Covalent Reaction
AM Belenguer, GI Lampronti, DJ Wales, JK Sanders – Journal of the American Chemical Society (2014) 136, 16156
Structure prediction for multicomponent materials using biminima
D Schebarchov, DJ Wales – Phys Rev Lett (2014) 113, 156102
Communication: Newton homotopies for sampling stationary points of potential energy landscapes.
D Mehta, T Chen, JD Hauenstein, DJ Wales – The Journal of chemical physics (2014) 141, 121104
Superposition enhanced nested sampling
S Martiniani, JD Stevenson, DJ Wales, D Frenkel – Physical Review X (2014) 4, ARTN 031034
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01223 336354

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