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Department of Chemistry

 
Portrait of dw34

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

Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale
J-E Lee, JC Sang, M Rodrigues, AR Carr, MH Horrocks, S De, MN Bongiovanni, P Flagmeier, CM Dobson, DJ Wales, SF Lee, D Klenerman
– Nano Lett
(2018)
Mutational Basin-Hopping – Combined Structure and Sequence Optimisation for Biomolecules
K Röder, DJ Wales
– J Phys Chem Lett
(2018)
9,
6169
Analysis of the Ub to Ub-CR transition in ubiquitin
K Röder, DJ Wales
– Biochemistry
(2018)
57,
6180
Effects of random pinning on the potential energy landscape of a supercooled liquid
SP Niblett, VK de Souza, RL Jack, DJ Wales
– Journal of Chemical Physics
(2018)
149,
114503
Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics
WTS Cole, Ö Yönder, AA Sheikh, RS Fellers, MR Viant, RJ Saykally, JD Farrell, DJ Wales
– Journal of Physical Chemistry A
(2018)
122,
7421
Proline provides site-specific flexibility for in vivo collagen
WY Chow, CJ Forman, D Bihan, AM Puszkarska, R Rajan, DG Reid, DA Slatter, LJ Colwell, DJ Wales, RW Farndale, MJ Duer
– Scientific reports
(2018)
8,
13809
Computational Studies of the Mechanical Stability for Single-Strand Break DNA.
P Krupa, DJ Wales, AK Sieradzan
– J Phys Chem B
(2018)
122,
8166
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
14,
4271
Predicting Pathways between Distant Configurations for Biomolecules
K Roder, DJ Wales
– JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
14,
4271
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides.
JS Klimavicz, K Röder, DJ Wales
– J Chem Theory Comput
(2018)
14,
3870
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Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk