Wales Group

Publications

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  • Currently displaying 1 - 20 of 693 publications
Author(s)
Publication title
Journal Name
Publication year
Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials
D Dewan, Y Wang, A De Simone, DJ Wales
Journal of Chemical Theory and Computation
(2026)
(doi: 10.1021/acs.jctc.5c02070)
Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials.
J Hernández-Rojas, F Calvo, DJ Wales
The Journal of chemical physics
(2026)
164
(doi: 10.1063/5.0317247)
Visualizing the energy landscape for a molecular dynamics trajectory
V Neuman, PA Wesołowski, KK Bojarski, D Dewan, M Schäffler, P Smardz, DJ Wales
The Journal of chemical physics
(2026)
164
(doi: 10.1063/5.0310206)
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
J Phys Chem 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
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
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
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)

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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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