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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.


100 Years of the Lennard-Jones Potential
P Schwerdtfeger, DJ Wales
– J Chem Theory Comput
A Multilevel Framework for Analysis of Protein Folding Involving Disulphide Bond Formation
PA Wesołowski, DJ Wales, P Pracht
– The Journal of Physical Chemistry B
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
Analysis and interpretation of first passage time distributions featuring rare events
EJ Woods, DJ Wales
– Phys Chem Chem Phys
On the Global Minimum of the Classical Potential Energy for Clusters Bound by Many-Body Forces
MKH Kiessling, DJ Wales
– Journal of Statistical Physics
Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins.
AD Keith, EB Sawyer, DCY Choy, Y Xie, GS Biggs, OJ Klein, PD Brear, DJ Wales, PD Barker
– Physical Chemistry Chemical Physics
Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)
MP Niroomand, L Dicks, EO Pyzer-Knapp, DJ Wales
– Digital Discovery
On the global minimum of the classical potential energy for clusters bound by many-body forces
MK-H Kiessling, DJ Wales
Global analysis of energy landscapes for materials modeling: A test case for C60.
G Csányi, JWR Morgan, DJ Wales
– The Journal of chemical physics
Energy landscapes for proteins described by the UNRES coarse-grained potential
PA Wesołowski, AK Sieradzan, MJ Winnicki, JWR Morgan, DJ Wales
– Biophysical chemistry
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