Wales Group

Publications

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  • Currently displaying 1 - 20 of 693 publications
Author(s)
Publication title
Journal Name
Publication year
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)
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
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
(2025)
137
(doi: 10.1002/ange.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
Angew Chem Int Ed Engl
(2025)
64
(doi: 10.1002/anie.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
The 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
J Chem Theory Comput
(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
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
J Chem Theory Comput
(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)

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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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