skip to content

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

Design principles for Bernal spirals and helices with tunable pitch
SN Fejer, D Chakrabarti, H Kusumaatmaja, DJ Wales
– Nanoscale
(2014)
6,
9448
Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods
T Cragnolini, KH Sutherland-Cash, D Wales, S Pasquali, P Derreumaux
– Biophysical Journal
(2014)
106,
256A
Observation time scale, free-energy landscapes, and molecular symmetry
DJ Wales, P Salamon
– Proceedings of the National Academy of Sciences of the United States of America
(2013)
111,
617
Communication: a new paradigm for structure prediction in multicomponent systems.
D Schebarchov, DJ Wales
– The Journal of Chemical Physics
(2013)
139,
221101
Potential energy landscapes for the 2D XY model: Minima, transition states, and pathways
D Mehta, C Hughes, M Schröck, DJ Wales
– Journal of Chemical Physics
(2013)
139,
Communication: Kinetics of chemical ordering in ag-au and ag-ni nanoalloys
F Calvo, A Fortunelli, F Negreiros, DJ Wales
– The Journal of Chemical Physics
(2013)
139,
111102
Surveying a complex potential energy landscape: Overcoming broken ergodicity using basin-sampling
DJ Wales
– Chemical Physics Letters
(2013)
584,
1
Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules.
V Rühle, H Kusumaatmaja, D Chakrabarti, DJ Wales
– Journal of Chemical Theory and Computation
(2013)
9,
4026
A left-handed building block self-assembles into right-and left-handed helices
SW Olesen, SN Fejer, D Chakrabarti, DJ Wales
– Rsc Advances
(2013)
3,
12905
Energy landscapes and global thermodynamics for alanine peptides
S Somani, DJ Wales
– Journal of Chemical Physics
(2013)
139,
121909
  • <
  • 25 of 69
  • >

Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk