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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

Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes
P Adam Wesołowski, B Yang, AJ Davolio, EJ Woods, P Pracht, KK Bojarski, K Wierbiłowicz, MC Payne, DJ Wales
– Journal of chemical theory and computation
(2025)
21,
2736
Energy Landscapes for the Unitary Coupled Cluster Ansatz
C Boy, M-A Filip, DJ Wales
– Journal of chemical theory and computation
(2025)
21,
1739
Investigation into the effect of phenylalanine gating on anaerobic haem breakdown using the energy landscape approach.
AD Keith, EB Sawyer, DCY Choy, JL Cole, C Shang, GS Biggs, OJ Klein, PD Brear, DJ Wales, PD Barker
– Protein Science
(2025)
34,
e5243
Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.
Y Pillai, HGA Burton, DJ Wales
– J Chem Theory Comput
(2025)
21,
1203
A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation
H Xu, TK Ronson, AW Heard, PCP Teeuwen, L Schneider, P Pracht, JD Thoburn, DJ Wales, JR Nitschke
– Nature Chemistry
(2025)
17,
1
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
P Pracht, Y Pillai, V Kapil, G Csányi, N Gönnheimer, M Vondrák, JT Margraf, DJ Wales
– Journal of chemical theory and computation
(2024)
20,
10986
The energy landscape of Aβ42: a funnel to disorder for the monomer becomes a folding funnel for self-assembly
M Schäffler, DJ Wales, B Strodel
– Chemical communications (Cambridge, England)
(2024)
60,
13574
Double-Bridging Increases the Stability of Zinc(II) Metal–Organic Cages
H Kurz, PCP Teeuwen, TK Ronson, JB Hoffman, P Pracht, DJ Wales, JR Nitschke
– Journal of the American Chemical Society
(2024)
146,
30958
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
Guest binding is governed by multiple stimuli in low-symmetry metal-organic cages containing bis-pyridyl(imine) vertices
Y Yang, TK Ronson, PCP Teeuwen, Y Du, J Zheng, DJ Wales, JR Nitschke
– Chem
(2024)
11,
102288
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Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk