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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

Structural consequences of the range of the interatomic potential - A menagerie of clusters
JPK Doye, DJ Wales
– J. Chem. Soc., Faraday Trans.
(1997)
93,
4233-4243
Gradient line reaction paths for hindered internal rotation in H2BNH2 and inversion in PF3
RM Minyaev, DJ Wales, TR Walsh
– \jpca
(1997)
101,
1384-1392
Structure, dynamics, and thermodynamics of benzene-Ar-n clusters (1<=n<=B and n=19)
A Dullweber, MP Hodges, DJ Wales
– J. Chem. Phys.
(1997)
106,
1530-1544
On potential energy surfaces and relaxation to the global minimum
JPK Doye, DJ Wales
– Journal of Chemical Physics
(1996)
105,
8428
The structure of (C60)N clusters
JPK Doye, DJ Wales
– Chemical Physics Letters
(1996)
262,
167
Theoretical study of the water pentamer
DJ Wales, TR Walsh
– Journal of Chemical Physics
(1996)
105,
6957
Structure, rearrangements and evaporation of rotating atomic clusters
MA Miller, DJ Wales
– Mol. Phys.
(1996)
89,
533
Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane
RM Minyaev, VI Minkin, DJ Wales
– Chemical Physics Letters
(1996)
259,
173
Rearrangements of the water trimer
TR Walsh, DJ Wales
– Journal of the Chemical Society, Faraday Transactions
(1996)
92,
2505
What can calculations employing empirical potentials teach us about bare transition-metal clusters?
DJ Wales, LJ Munro, JPK Doye
– Dalton Transactions
(1996)
611
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Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk