Wales Group

Publications

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  • Currently displaying 21 - 40 of 709 publications
Author(s)
Publication title
Journal Name
Publication year
Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins.
M Schäffler, DJ Wales, B Strodel
The Journal of Physical Chemistry B
(2025)
129
(doi: 10.1021/acs.jpcb.5c05390)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks.
Y Yang, SY Hu, TK Ronson, PCP Teeuwen, S Gaikwad, AW Heard, DJ Wales, JR Nitschke
Angewandte Chemie International Edition
(2025)
64
(doi: 10.1002/anie.202519491)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
Y Yang, SY Hu, TK Ronson, PCP Teeuwen, S Gaikwad, AW Heard, DJ Wales, JR Nitschke
Angewandte Chemie
(2025)
137
(doi: 10.1002/ange.202519491)
Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans.
P Wesolowski, D Wales, K Bojarski
Journal of Physical Chemistry B
(2025)
129
(doi: 10.1021/acs.jpcb.5c04919)
The energy landscape of folding in n-C14H30 described by a machine-learned potential
TC Allison, JM Bowman, PL Houston, Y Pillai, C Qu, DJ Wales
J Chem Phys
(2025)
163
(doi: 10.1063/5.0289549)
Energy Landscapes of Model Knotted Polymers.
T Hao, Y Ge, MA Miller, A L N Francesco, DJ Wales
Journal of Chemical Theory and Computation
(2025)
21
(doi: 10.1021/acs.jctc.5c01005)
Parp7 generates an ADP-ribosyl degron that controls negative feedback of androgen signaling
K Wierbiłowicz, C-S Yang, A Almaghasilah, PA Wesołowski, P Pracht, NM Dworak, J Masur, S Wijngaarden, DV Filippov, DJ Wales, JB Kelley, A Ratan, BM Paschal
The EMBO journal
(2025)
44
(doi: 10.1038/s44318-025-00510-4)
Synthesis of covalently linked knotted cage frameworks.
Y Yang, TK Ronson, PCP Teeuwen, S Zucchelli, AW Heard, P Posocco, DJ Wales, JR Nitschke
Nat Synth
(2025)
4
(doi: 10.1038/s44160-025-00822-7)
Light-Driven Lithium Extraction from Mixtures of Alkali Cations Using an Azobipyridine Ligand
Y Du, A Ghosh, PCP Teeuwen, DJ Wales, JR Nitschke
J Am Chem Soc
(2025)
147
(doi: 10.1021/jacs.5c05885)
Proton-driven lithium separation using alkali-templated coordination cages
X Sun, K Wu, PCP Teeuwen, P Pracht, DJ Wales, JR Nitschke
Chem
(2025)
11
(doi: 10.1016/j.chempr.2025.102556)
Effect of Cooling Rate and Molecular Weight on the Nonisothermal Crystallization of Polyethylene
T Hao, X Li, DJ Wales, Y Ming, Y Nie, Z Zhou, D Yan
Journal of Applied Polymer Science
(2025)
142
(doi: 10.1002/app.56936)
Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes
P Adam Wesołowski, B Yang, AJ Davolio, EJ Woods, P Pracht, KK Bojarski, K Wierbiłowicz, MC Payne, DJ Wales
Journal of Chemical Theory and Computation
(2025)
21
(doi: 10.1021/acs.jctc.4c01623)
Energy Landscapes for the Unitary Coupled Cluster Ansatz.
C Boy, M-A Filip, DJ Wales
Journal of chemical theory and computation
(2025)
21
(doi: 10.1021/acs.jctc.4c01667)
Investigation into the effect of phenylalanine gating on anaerobic haem breakdown using the energy landscape approach
AD Keith, EB Sawyer, DCY Choy, JL Cole, C Shang, GS Biggs, OJ Klein, PD Brear, DJ Wales, PD Barker
Protein Sci
(2025)
34
(doi: 10.1002/pro.5243)
Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.
Y Pillai, HGA Burton, DJ Wales
Journal of chemical theory and computation
(2025)
21
(doi: 10.1021/acs.jctc.4c01404)
A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation
H Xu, TK Ronson, AW Heard, PCP Teeuwen, L Schneider, P Pracht, JD Thoburn, DJ Wales, JR Nitschke
Nature Chemistry
(2025)
17
(doi: 10.1038/s41557-024-01708-5)
Parp7 generates an ADP-ribosyl degron that controls negative feedback of androgen signaling
K Wierbiłowicz, C-S Yang, A Almaghasilah, PA Wesołowski, P Pracht, NM Dworak, J Masur, S Wijngaarden, DV Filippov, DJ Wales, JB Kelley, A Ratan, BM Paschal
(2024)
(doi: 10.1101/2024.12.21.629908)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
P Pracht, Y Pillai, V Kapil, G Csányi, N Gönnheimer, M Vondrák, JT Margraf, DJ Wales
Journal of chemical theory and computation
(2024)
20
(doi: 10.1021/acs.jctc.4c01157)
The energy landscape of Aβ42: a funnel to disorder for the monomer becomes a folding funnel for self-assembly
M Schäffler, DJ Wales, B Strodel
Chemical communications (Cambridge, England)
(2024)
60
(doi: 10.1039/d4cc02856b)
Double-Bridging Increases the Stability of Zinc(II) Metal–Organic Cages
H Kurz, PCP Teeuwen, TK Ronson, JB Hoffman, P Pracht, DJ Wales, JR Nitschke
Journal of the American Chemical Society
(2024)
146
(doi: 10.1021/jacs.4c09742)

Click on an image to view animations from Energy Landscapes of Model Knotted Polymers, Journal of Chemical Theory and Computation, Tongfan Hao, Yinghao Ge, Mark A. Miller, Agustin L. N. Francesco, David J. Wales, DOI 10.1021/acs.jctc.5c01005

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Yusuf Hamied Department of Chemistry
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CB2 1EW
T: +44 (0) 1223 336300
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