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Yusuf Hamied Department of Chemistry

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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.


Rare events and first passage time statistics from the energy landscape.
TD Swinburne, D Kannan, DJ Sharpe, DJ Wales
– The Journal of Chemical Physics
Fragility and correlated dynamics in supercooled liquids
A Banerjee, DJ Wales
– J Chem Phys
Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling
DF Burke, RG Mantell, CE Pitt, DJ Wales
– Frontiers in chemistry
Archetypal landscapes for deep neural networks
PC Verpoort, AA Lee, DJ Wales
– Proceedings of the National Academy of Sciences of the United States of America
Protein energy landscape exploration with structure-based models
S Neelamraju, DJ Wales, S Gosavi
– Current opinion in structural biology
Improving double-ended transition state searches for soft-matter systems.
K Röder, DJ Wales
– The Journal of chemical physics
Efficient and exact sampling of transition path ensembles on Markovian networks.
DJ Sharpe, DJ Wales
– Journal of Chemical Physics
A well-behaved theoretical framework for ReaxFF reactive force fields
D Furman, DJ Wales
– The Journal of chemical physics
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers
DJ Sharpe, K Röder, DJ Wales
– The Journal of Physical Chemistry B
From sticky-hard-sphere to Lennard-Jones-type clusters.
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Physical Review E
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