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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.


Development of ReaxFF Reactive Force Field for Aqueous Iron-sulfur Clusters with Applications to Stability and Reactivity in Water
E Moerman, D Furman, DJ Wales
– Journal of chemical information and modeling
Optimal dimensionality reduction of Markov chains using graph transformation
D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Journal of Chemical Physics
Energy Landscapes for Electronic Structure
HGA Burton, DJ Wales
– Journal of Chemical Theory and Computation
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications.
E Moerman, D Furman, DJ Wales
– J Chem Theory Comput
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
– Journal of Chemical Physics
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
– Curr Opin Struct Biol
Improving double-ended transition state searches for soft-matter systems.
K Röder, DJ Wales
– The Journal of Chemical Physics
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