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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.


Analysing ill-conditioned Markov chains.
EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Nicy, D Wales
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
Nicy, J Joseph, R Collepardo-Guevara, D Wales
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
B Choy, DJ Wales
– Journal of Chemical Theory and Computation
Dynamic Diastereomerism on Chiral Surfaces.
SC Matysik, DJ Wales, SJ Jenkins
– The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
Author Correction: Nested sampling for physical scientists (Nature Reviews Methods Primers, (2022), 2, 1, (39), 10.1038/s43586-022-00121-x)
G Ashton, N Bernstein, J Buchner, X Chen, G Csányi, A Fowlie, F Feroz, M Griffiths, W Handley, M Habeck, E Higson, M Hobson, A Lasenby, D Parkinson, LB Pártay, M Pitkin, D Schneider, JS Speagle, L South, J Veitch, P Wacker, DJ Wales, D Yallup
– Nature Reviews Methods Primers
Stochastic paths controlling speed and dissipation.
RA Bone, DJ Sharpe, DJ Wales, JR Green
– Phys Rev E
Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data
G Qi, MD Vrettas, C Biancaniello, M Sanz-Hernandez, CT Cafolla, JWR Morgan, Y Wang, A De Simone, DJ Wales
– J Chem Theory Comput
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins
L Dicks, DJ Wales
– The journal of physical chemistry. B
Design of self-assembling mesoscopic Goldberg polyhedra
I Horvath, DJ Wales, SN Fejer
– Nanoscale Advances
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