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

New results for phase transitions from catastrophe theory
TV Bogdan, DJ Wales
J. Chem. Phys.
(2004)
120
Chemistry. Energy Landscapes: Applications to Clusters, Biomolecules and Glasses D. J. Wales
DC Clary
Sci.
(2004)
305
Some further applications of discrete path sampling to cluster isomerization
DJ Wales
Mol. Phys.
(2004)
102
Stationary points and dynamics in high-dimensional systems
DJ Wales, JPK Doye
The Journal of Chemical Physics
(2003)
119
The free energy landscape and dynamics of met-enkephalin
DA Evans, DJ Wales
Journal of Chemical Physics
(2003)
119
Global minima for rare gas clusters containing one alkali metal ion
J Hernandez-Rojas, DJ Wales
Journal of Chemical Physics
(2003)
119
Density effects in a bulk binary Lennard-Jones system (7 pages)
J Hernandez-Rojas, DJ Wales
Phys. Rev. B
(2003)
68
Ab initio study of rearrangements between C-60 fullerenes
Y Kumeda, DJ Wales
Chemical Physics Letters
(2003)
374
Theoretical study of finite-temperature spectroscopy in van der Waals clusters. II. Time-dependent absorption spectra
F Calvo, F Spiegelman, DJ Wales
The Journal of Chemical Physics
(2003)
118
Comment on "Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids" [J. Chem. Phys. 116, 10297 (2002)] (multiple letters)
JPK Doye, DJ Wales
The Journal of Chemical Physics
(2003)
118

Head of group

Research Interest Groups

Telephone number

01223 336354

Email address