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  • Currently displaying 41 - 60 of 612 publications
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
(2020)
21,
348
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants.
W Kang, F Jiang, Y-D Wu, DJ Wales
– Journal of chemical theory and computation
(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 Physics
(2019)
15,
6865
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields
D Furman, DJ Wales
– Journal of Physical Chemistry Letters
(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
Identifying mechanistically distinct pathways in kinetic transition networks
DJ Sharpe, DJ Wales
– J Chem Phys
(2019)
151,
124101
Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra.
D Zhang, TK Ronson, S Güryel, JD Thoburn, DJ Wales, JR Nitschke
– J Am Chem Soc
(2019)
141,
14534
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent
S Xiao, H Liang, DJ Wales
– J Phys Chem Lett
(2019)
10,
4829
Energy landscapes and dynamics of xylo-nucleic acids
DJ Sharpe, K Roeder, DJ Wales
(2019)
Go-Kit: A Tool to Enable Energy Landscape Exploration of Proteins
S Neelamraju, DJ Wales, S Gosavi
– Journal of Chemical Information and Modeling
(2019)
59,
1703
Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling.
D Chakraborty, DJ Wales
– The Journal of Chemical Physics
(2019)
150,
125101
Energy Landscape for Fold-Switching in Regulatory Protein RfaH
JA Joseph, D Chakraborty, DJ Wales
– Journal of Chemical Theory and Computation
(2019)
15,
731
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems
K Röder, JA Joseph, BE Husic, DJ Wales
– Advanced Theory and Simulations
(2019)
2,
1800175
Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism.
DJ Wales, MD Disney, I Yildirim
– The journal of physical chemistry. B
(2019)
123,
57

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