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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

An ab initio study of tunneling splittings in the water trimer
M Takahashi, Y Watanabe, T Taketsugu, DJ Wales
– The Journal of chemical physics
(2005)
123,
5993-5999
Global minima of (C60)nCa2+, (C60)nF− and (C60)nI− clusters
J Hernandez-Rojas, J Breton, JMG Llorente, DJ Wales
– Chemical Physics Letters
(2005)
410,
404-409
Finding pathways between distant local minima.
JM Carr, SA Trygubenko, DJ Wales
– J. Chem. Phys.
(2005)
122,
234903
Publisher's Note: Pathways for dissociative methane chemisorption on Pt{110}-(1 x 2) (vol 71, pg 113410, 2005)
AT Anghel, DJ Wales, SJ Jenkins, DA King
– Physical Review B
(2005)
71,
209902
Protonated water clusters described by an empirical valence bond potential
T James, DJ Wales
– The Journal of chemical physics
(2005)
122,
134306
Pathways for dissociative methane chemisorption on Pt{110}-(1×2)
AT Anghel, DJ Wales, SJ Jenkins, DA King
– Physical Review B
(2005)
71,
113410
Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules
M Rapacioli, F Calvo, F Spiegelman, C Joblin, DJ Wales
– The Journal of Physical Chemistry A
(2005)
109,
2487
How many dimensions are required to approximate the potential energy landscape of a model protein?
T Komatsuzaki, K Hoshino, Y Matsunaga, GJ Rylance, RL Johnston, DJ Wales
– J Chem Phys
(2005)
122,
084714
Discussion
DC Clary, DJ Wales, JC Schon, PG Wolynes
– PHILOS T ROY SOC A
(2005)
363,
375
Symmetry and density functionals
DJ Wales
– Molecular Physics
(2005)
103,
269
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Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk