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Yusuf Hamied Department of Chemistry

Portrait of dw34

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.


Elucidating the solution structure of the K-means cost function using energy landscape theory
L Dicks, DJ Wales
– J Chem Phys
Rotational Dynamics of Desorption: Methane and Ethane at Stepped and Kinked Platinum 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
Energy landscapes for a modified repulsive Weeks–Chandler–Andersen potential
A Banerjee, DJ Wales
– Journal of Physics Condensed Matter
Minimal Design Principles for Icosahedral Virus Capsids.
M Martín-Bravo, JMG Llorente, J Hernández-Rojas, DJ Wales
– ACS nano
Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability.
DJ Sharpe, DJ Wales
– Phys Rev E
Graph transformation and shortest paths algorithms for finite Markov chains.
DJ Sharpe, DJ Wales
– Physical review. E
Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides.
D Chakraborty, A Banerjee, DJ Wales
– The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
Nearly reducible finite Markov chains: theory and algorithms
DJ Sharpe
Surface Chirality Influences Molecular Rotation upon Desorption.
SC Matysik, DJ Wales, SJ Jenkins
– Physical review letters
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization.
A Banerjee, D Jasrasaria, SP Niblett, DJ Wales
– The Journal of Physical Chemistry A
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