Wales Group

Publications

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  • Currently displaying 1 - 20 of 691 publications
Author(s)
Publication title
Journal Name
Publication year
Encoding molecular structures in quantum machine learning
C Boy, E Altamura, D Manawadu, I Tavernelli, S Mensa, DJ Wales
Machine Learning: Science and Technology
(2025)
6
(doi: 10.1088/2632-2153/ae304f)
Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
K Bojarski, P Wesołowski, D Dewan, Ł Dziadek, V Neuman, B Brooks, J Czub, M Zacharias, A Sieradzan, D Wales
(2025)
(doi: 10.26434/chemrxiv-2025-fl9pf)
Global properties of the energy landscape: a testing and training arena for machine learned potentials
V Cărare, FL Thiemann, JD Morrow, DJ Wales, EO Pyzer-Knapp, L Dicks
npj Computational Materials
(2025)
12
(doi: 10.1038/s41524-025-01878-x)
A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters
MK-H Kiessling, DJ Wales
Molecular Physics
(2025)
ahead-of-print
(doi: 10.1080/00268976.2025.2590148)
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
V Neuman, P Wesołowski, K Bojarski, D Dewan, M Schäffler, P Smardz, D Wales
(2025)
(doi: 10.26434/chemrxiv-2025-6f4zq)
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models
H Poudel, PH Shaon, DJ Wales, DM Leitner
Physical chemistry chemical physics : PCCP
(2025)
27
(doi: 10.1039/d5cp02918j)
Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins.
M Schäffler, DJ Wales, B Strodel
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 ed. in English)
(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
The 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
Journal of Chemical Physics
(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
Nature synthesis
(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
J Chem Theory Comput
(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)

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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
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