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Department of Chemistry

 
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

Rare events and first passage time statistics from the energy landscape
TD Swinburne, D Kannan, DJ Sharpe, DJ Wales
– The Journal of chemical physics
(2020)
153,
134115
Fragility and correlated dynamics in supercooled liquids
A Banerjee, DJ Wales
– The Journal of Chemical Physics
(2020)
153,
124501
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
(2020)
8,
575195
Archetypal landscapes for deep neural networks.
PC Verpoort, AA Lee, DJ Wales
– Proc Natl Acad Sci U S A
(2020)
117,
21857
Protein energy landscape exploration with structure-based models
S Neelamraju, DJ Wales, S Gosavi
– Current Opinion in Structural Biology
(2020)
64,
145
Improving double-ended transition state searches for soft-matter systems
K Röder, DJ Wales
– J Chem Phys
(2020)
153,
034104
Efficient and exact sampling of transition path ensembles on Markovian networks
DJ Sharpe, DJ Wales
– The Journal of Chemical Physics
(2020)
153,
024121
A well-behaved theoretical framework for ReaxFF reactive force fields.
D Furman, DJ Wales
– J Chem Phys
(2020)
153,
021102
Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism
KC Liu, K Röder, C Mayer, S Adhikari, DJ Wales, S Balasubramanian
– Journal of the American Chemical Society
(2020)
142,
8367
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers
DJ Sharpe, K Röder, DJ Wales
– The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2020)
124,
4062
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Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk