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  • Currently displaying 61 - 80 of 653 publications
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
– The Journal of chemical physics
(2020)
153,
021102
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers
DJ Sharpe, K Röder, DJ Wales
– The journal of physical chemistry. B
(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
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
– J Am Chem Soc
(2020)
142,
8367
Defining, Calculating, and Converging Observables of a Kinetic Transition Network.
TD Swinburne, DJ Wales
– Journal of chemical theory and computation
(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
Counterion-trapped-molecules: from high polarity and enriched IR spectra to induced isomerization
FY Naumkin, DJ Wales
– ChemPhysChem: a European journal of chemical physics and physical chemistry
(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
Nested Basin-Sampling.
D Wales, M Griffiths
– Journal of Chemical Theory and Computation
(2019)
15,
6865
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields
D Furman, DJ Wales
– J Phys Chem Lett
(2019)
10,
7215
Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding
K Röder, G Stirnemann, A-C Dock-Bregeon, DJ Wales, S Pasquali
– Nucleic Acids Res
(2019)
48,
373
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics
CL Vaillant, DJ Wales, SC Althorpe
– The Journal of Physical Chemistry Letters
(2019)
10,
7300
Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes.
S Xiao, DJ Sharpe, D Chakraborty, DJ Wales
– The Journal of Physical Chemistry Letters
(2019)
10,
6771
Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential
BJ Sutherland, SW Olesen, H Kusumaatmaja, JWR Morgan, DJ Wales
– Soft Matter
(2019)
15,
8147

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