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  • Currently displaying 1 - 20 of 586 publications
Optimal dimensionality reduction of Markov chains using graph transformation
D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– The Journal of chemical physics
(2020)
153,
244108
Energy Landscapes for Electronic Structure
HGA Burton, DJ Wales
– J Chem Theory Comput
(2020)
17,
151
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications.
E Moerman, D Furman, DJ Wales
– Journal of Chemical Theory and Computation
(2020)
17,
497
Rare events and first passage time statistics from the energy landscape
TD Swinburne, D Kannan, DJ Sharpe, DJ Wales
– The Journal of chemical physics
(2020)
153,
134115
Fragility and correlated dynamics in supercooled liquids.
A Banerjee, DJ Wales
– The Journal of chemical physics
(2020)
153,
124501
Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling.
DF Burke, RG Mantell, CE Pitt, DJ Wales
– Frontiers in chemistry
(2020)
8,
575195
Archetypal landscapes for deep neural networks
PC Verpoort, AA Lee, DJ Wales
– Proceedings of the National Academy of Sciences of the United States of America
(2020)
117,
21857
Protein energy landscape exploration with structure-based models.
S Neelamraju, DJ Wales, S Gosavi
– Current Opinion in Structural Biology
(2020)
64,
145
Improving double-ended transition state searches for soft-matter systems
K Röder, DJ Wales
– The Journal of Chemical Physics
(2020)
153,
034104
Efficient and exact sampling of transition path ensembles on Markovian networks.
DJ Sharpe, DJ Wales
– The Journal of Chemical Physics
(2020)
153,
024121
A well-behaved theoretical framework for ReaxFF reactive force fields.
D Furman, DJ Wales
– J Chem Phys
(2020)
153,
021102
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
DJ Sharpe, K Röder, DJ Wales
– The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2020)
124,
4062
From sticky-hard-sphere to Lennard-Jones-type clusters
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Physical Review E
(2020)
97,
043309
Defining, Calculating, and Converging Observables of a Kinetic Transition Network.
TD Swinburne, DJ Wales
– J Chem Theory Comput
(2020)
16,
2661
Perspective: New Insights From Loss Function Landscapes of Neural Networks
SR Chitturi, PC Verpoort, AA Lee, DJ Wales
– Machine Learning: Science and Technology
(2020)
1,
023002
Affinity-selected bicyclic peptide G-quadruplex ligands mimic a protein-like binding mechanism
KC Liu, K Röder, C Mayer, S Adhikari, DJ Wales, S Balasubramanian
– Journal of the American Chemical Society
(2020)
142,
8367
Counterion‐Trapped‐Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization
FY Naumkin, DJ Wales
– Chemphyschem
(2020)
21,
348
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants
W Kang, F Jiang, Y-D Wu, DJ Wales
– J Chem Theory Comput
(2020)
16,
800
A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide
D Chakraborty, Y Chebaro, DJ Wales
– Phys Chem Chem Phys
(2020)
22,
1359
Flip rearrangement in the water pentamer: Analysis of electronic structure
T Xu, X Bin, SR Kirk, DJ Wales, S Jenkins
– International Journal of Quantum Chemistry
(2019)
120,
ARTN e26124

RNA pseudoknot reorganisation