How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets.
D Kuryla, F Berger, G Csányi, A Michaelides
J Chem Phys
(2025)
163
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)
Inhibition of IRAK4 by microbial trimethylamine blunts metabolic inflammation and ameliorates glycemic control.
J Chilloux, F Brial, A Everard, D Smyth, P Andrikopoulos, L Zhang, H Plovier, A Myridakis, L Hoyles, JM Moreno-Navarrete, JL Luque, V Casagrande, R Menghini, B Ahmetaj-Shala, C Blancher, L Martinez-Gili, S Gencer, JF Fearnside, RH Barton, AL Neves, AR Rothwell, C Gérard, S Calderari, MJ Williamson, JE Fuchs, L Govada, CL Boulangé, S Patel, J Scott, M Thursz, N Chayen, RC Glen, NJ Gooderham, JK Nicholson, M Federici, JM Fernández-Real, D Gauguier, PP Liu, PD Cani, M-E Dumas
Nature metabolism
(2025)
Monte Carlo methods, 70 years after "Equation of state calculations by fast computing machines" by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953).
EJ Maginn, JI Siepmann, KA Fichthorn, D Frenkel, Y Okamoto, W Krauth, C Filippi
J Chem Phys
(2025)
163
Author Correction: The first-principles phase diagram of monolayer nanoconfined water
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
Nature
(2025)
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
Unveiling the scaling laws behind spin-phonon enhanced decorrelation in spin chains
I Srpak, MJ Willatt, SC Althorpe, A Alavi
Physical Review B
(2025)
112
A foundation model for atomistic materials chemistry.
I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V Cărare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R Elijošius, Z El-Machachi, E Fako, F Falcioni, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, CH Ho, S Hofmann, C Holm, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B Magdău, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, C Sutton, V Svahn, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, T Wolf, F Zills, G Csányi
The Journal of chemical physics
(2025)
163
Analysis of long-range contacts across cell types outlines a core sequence determinant of 3D genome organization.
L Tamon, Z Fahmi, J Ashford, R Collepardo-Guevara, AB Sahakyan
NAR genomics and bioinformatics
(2025)
7
Cyclically sheared colloidal gels: structural change and delayed failure time.
H Bhaumik, JE Hallett, TB Liverpool, RL Jack, CP Royall
Soft Matter
(2025)
21
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
N O'Neill, BX Shi, WJ Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran
Journal of Chemical Theory and Computation
(2025)
21
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
V Neuman, P Wesołowski, K Bojarski, D Dewan, M Schäffler, P Smardz, D Wales
(2025)
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
Determination of nucleotide-nucleotide and nucleotide-amino acid binding interactions from all-atom potential-of-mean-force calculations
A Feito, E Pedraza, E Cuesta, A Castro, I Sanchez-Burgos, A Rey, R Collepardo-Guevara, AR Tejedor, JR Espinosa
(2025)
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
Differential stability and dynamics of DNA-based and RNA-based coacervates affect non-enzymatic RNA chemistry
KK Nakashima, FZ Mihoubi, JS Saraya, KO Russell, F Rahmatova, JD Robinson, MJ Maristany, J Huertas, R Rubio-Sánchez, R Collepardo-Guevara, DK O’Flaherty, C Bonfio
Nature Communications
(2025)
16
Oct4 clusters promote DNA accessibility by enhancing chromatin plasticity
J Huertas, MJ Maristany, R Collepardo-Guevara
(2025)
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
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
Entropy production rate in thermodynamically consistent flocks
T Agranov, RL Jack, ME Cates, É Fodor
New Journal of Physics
(2025)
27
Transcorrelated methods for multireference problems.
JP Haupt, EMC Christlmaier, P López Ríos, NA Bogdanov, D Kats, A Alavi
The Journal of chemical physics
(2025)
163
When Are Dopant d-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys.
F Berger, A Michaelides
Journal of the American Chemical Society
(2025)
147
Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.
Y Litman, A Michaelides
J Am Chem Soc
(2025)
Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans.
P Wesolowski, D Wales, K Bojarski
J Phys Chem B
(2025)
129
Unexpected Oversolubility of CO2 Measured at Electrode–Electrolyte Interfaces
Z Coady, SGH Brookes, Z Shen, BJ Rhodes, G Mapstone, Z Xu, W Yu, H Nishihara, C Schran, A Michaelides, AC Forse
Journal of the American Chemical Society
(2025)
147