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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

WHAT CAN CALCULATIONS EMPLOYING EMPIRICAL POTENTIALS TEACH US ABOUT BARE TRANSITION-METAL CLUSTERS
DJ Wales, LJ Munro, JPK Doye
– JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
(1996)
611-623
ON POTENTIAL-ENERGY SURFACES AND RELAXATION TO THE GLOBAL MINIMUM
JPK Doye, DJ Wales
– J. Chem. Phys.
(1996)
105,
8428-8445
THE EFFECT OF THE RANGE OF THE POTENTIAL ON THE STRUCTURE AND STABILITY OF SIMPLE LIQUIDS - FROM CLUSTERS TO BULK, FROM SODIUM TO C-60
JPK Doye, DJ Wales
– J. Phys. B
(1996)
29,
4859-4894
THE STRUCTURE AND STABILITY OF ATOMIC LIQUIDS - FROM CLUSTERS TO BULK
JPK Doye, DJ Wales
– Science
(1996)
271,
484-487
Magic numbers and growth sequences of small face-centered-cubic and decahedral clusters
JPK Doye, DJ Wales
– Chemical Physics Letters
(1995)
247,
339
The effect of the range of the potential on the structures of clusters
JPK DOYE, DJ WALES, RS BERRY
– The Journal of Chemical Physics
(1995)
103,
4234
Coexistence and phase separation in clusters: From the small to the not-so-small regime
DJ WALES, JPK DOYE
– J. Chem. Phys.
(1995)
103,
3061
Gradient paths of the reactions of electrophilic addition of HF to ethylene and 1,2 H-shift in H2PN
RM Minyaev, DJ Wales
– Journal of Structural Chemistry
(1995)
36,
525
Potential energy surfaces of several van der Waals complexes modelled using distributed multipoles
DJ WALES, AJ STONE, PLA POPELIER
– Chemical Physics Letters
(1995)
240,
89
An order parameter approach to coexistence in atomic clusters
JPK DOYE, DJ WALES
– The Journal of Chemical Physics
(1995)
102,
9673
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3IA Universite Cote d'Azur

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01223 336354

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