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Yusuf Hamied Department of Chemistry

 

Professor of Chemical Physics

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

The energy landscape of Aβ 42 : a funnel to disorder for the monomer becomes a folding funnel for self-assembly
M Schäffler, DJ Wales, B Strodel
– Chemical Communications
(2024)
60,
13574
Design principles for energy transfer in the photosystem II supercomplex from kinetic transition networks.
S-J Yang, DJ Wales, EJ Woods, GR Fleming
– Nature Communications
(2024)
15,
8763
Energy landscapes for clusters of hexapeptides
Nicy, JWR Morgan, DJ Wales
– J Chem Phys
(2024)
161,
054112
Explainable Gaussian processes: a loss landscape perspective
MP Niroomand, L Dicks, EO Pyzer-Knapp, DJ Wales
– Machine Learning: Science and Technology
(2024)
5,
035025
Energy landscapes for the quantum approximate optimization algorithm
C Boy, D Wales
– Physical Review A (PRA)
(2024)
109,
062602
100 Years of the Lennard-Jones Potential.
P Schwerdtfeger, DJ Wales
– Journal of chemical theory and computation
(2024)
20,
3379
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation.
PA Wesołowski, DJ Wales, P Pracht
– Journal of Physical Chemistry B
(2024)
128,
3145
Unusual Facet-Dependent Sintering in Pd-TiO2 Catalysts Revealed by Theory and Experiment
S Li, Y Xia, Y Ou, Z Wu, Z Jin, L Wang, X Meng, ZK Han, W Yuan, Y Jiang, DJ Wales, H Yang, Y Wang
– ACS Catalysis
(2024)
14,
1608
Analysis and interpretation of first passage time distributions featuring rare events.
EJ Woods, DJ Wales
– Physical Chemistry Chemical Physics
(2024)
26,
1640
On the Global Minimum of the Classical Potential Energy for Clusters Bound by Many-Body Forces
MKH Kiessling, DJ Wales
– Journal of Statistical Physics
(2024)
191,
8
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Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk