Wales Group

Publications

Tips on using this search form

  • All search terms are case-insensitive
  • If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
  • To reset the search form, click here
  • Currently displaying 1 - 20 of 700 publications
Author(s)
Publication title
Journal Name
Publication year
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide.
J Jaafar, Y Fan, M Kazemzadeh-Atoufi, R Mizuta, J Yang, JEN Swallow, E Jones, M Van Spronsen, G Held, RS Weatherup, P Voorhees, DJ Wales, G Csanyi, S Hofmann
J Am Chem Soc
(2026)
148
(doi: 10.1021/jacs.6c03511)
Comparison of predictive approaches to the dynamics of activated catalytic processes.
G Conter, T Roongcharoen, DJ Wales, A Fortunellia
Physical Chemistry Chemical Physics
(2026)
28
(doi: 10.1039/d6cp01329e)
Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields
KK Bojarski, PA Wesołowski, D Dewan, ŁJ Dziadek, V Neuman, BR Brooks, J Czub, M Zacharias, AK Sieradzan, DJ Wales
Journal of Chemical Information and Modeling
(2026)
66
(doi: 10.1021/acs.jcim.5c03159)
Decoding the Structural and Functional Impact of the Leukaemia-Associated A338V Mutation in GPR183
L Andersson, PA Wesolowski, L Jahrstorfer, A De Rosa, T Heger, V Neuman, AK Sieradzan, DJ Wales, P Kozielewicz
(2026)
(doi: 10.64898/2026.03.30.715362)
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)
22
(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
Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0317247)
Visualising 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
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
J Phys Chem 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
Computational and Theoretical Chemistry
(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)

Upcoming Events

Energy Landscapes 2026 Telluride

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

composite knot

link knot

Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
Contacts
Directions

Privacy and cookie policy

About the Department

Departmental Services

Contact the Wales Group

Email: dw34@cam.ac.uk
T: +44 (0) 1223 336354

Study at Cambridge

About the University

Research at Cambridge