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Professor David Wales ScD, FRSC, FRS

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

Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials.
J Hernández-Rojas, F Calvo, S Niblett, DJ Wales
– Physical chemistry chemical physics : PCCP
(2016)
Probing helical transitions in a DNA duplex.
D Chakraborty, DJ Wales
– Physical chemistry chemical physics : PCCP
(2016)
19,
878
Structure, Thermodynamics, and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification
JA Joseph, CS Whittleston, DJ Wales
– Journal of Chemical Theory and Computation
(2016)
12,
6109
GPU-Accelerated Exploration of Biomolecular Energy Landscapes.
RG Mantell, CE Pitt, DJ Wales
– J Chem Theory Comput
(2016)
12,
6182
Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes
P Stadlbauer, L Mazzanti, T Cragnolini, DJ Wales, P Derreumaux, S Pasquali, J Šponer
– Journal of Chemical Theory and Computation
(2016)
12,
6077
QTAIM and Stress Tensor Interpretation of the (H2O)(5) Potential Energy Surface
T Xu, J Farrell, Y Xu, R Momen, SR Kirk, S Jenkins, DJ Wales
– JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
37,
2712
Impurity effects on solid-solid transitions in atomic clusters
BE Husic, D Schebarchov, DJ Wales
– Nanoscale
(2016)
8,
18326
Potential energy landscapes of tetragonal pyramid molecules
Y Yoshida, H Sato, JWR Morgan, DJ Wales
– CHEMICAL PHYSICS LETTERS
(2016)
664,
5
QTAIM and stress tensor interpretation of the (H<inf>2</inf>O)<inf>5</inf> potential energy surface
T Xu, J Farrell, Y Xu, R Momen, SR Kirk, S Jenkins, DJ Wales
– Journal of Computational Chemistry
(2016)
37,
2712
Prediction of Sepsis in the Intensive Care Unit With Minimal Electronic Health Record Data: A Machine Learning Approach.
T Desautels, J Calvert, J Hoffman, M Jay, Y Kerem, L Shieh, D Shimabukuro, U Chettipally, MD Feldman, C Barton, DJ Wales, R Das
– JMIR Med Inform
(2016)
4,
e28
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Research Group

Research Interest Groups

Telephone number

01223 336354

Email address

dw34@cam.ac.uk