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  • Currently displaying 61 - 80 of 30233 publications
Author(s)
Publication title
Journal Name
Publication year
optimade-maker: Automated generation of interoperable materials APIs from static data
K Eimre, ML Evans, B Macaulay, X Wang, J Yu, N Marzari, G-M Rignanese, G Pizzi
(2026)
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)
FuzDrop: sequence-based prediction of the propensity of proteins for liquid-liquid phase separation and aggregation.
M Vendruscolo, M Fuxreiter
Nature protocols
(2026)
Determining the key sources of uncertainty in dimethyl sulfide and methanethiol oxidation under tropical, temperate, and polar marine conditions
LSD Jacob, BEH Harvey, C Giorio, AT Archibald
Atmospheric Chemistry and Physics
(2026)
26
Toward a unified framework for determining conformational ensembles of disordered proteins.
H Ghafouri, P Kadeřávek, AM Melo, MC Aspromonte, P Bernadó, J Cortés, Z Dosztányi, G Erdős, M Feig, G Janson, K Lindorff-Larsen, FAA Mulder, P Nagy, R Pestell, D Piovesan, M Schiavina, B Schuler, N Sibille, G Tesei, P Tompa, M Vendruscolo, J Vondrasek, W Vranken, L Zidek, SCE Tosatto, AM Monzon
Nat Methods
(2026)
Design of Tau Aggregation Inhibitors Using Iterative Machine Learning and a Polymorph-Specific Brain-Seeded Fibril Amplification Assay (vol 147, pg 35942, 2025)
A Santambrogio, RI Horne, MA Metrick, NCT Gallagher, ZF Brotzakis, D Rinauro, E Vourkou, K Papanikolopoulou, EMC Skoulakis, S Linse, B Caughey, M Vendruscolo
Journal of the American Chemical Society
(2026)
148
Rational Design of Nanobodies Targeting LINGO-1
A Röntgen, VR Chowdhury, A Ramon, M Greenig, X Xu, P Sormanni, M Vendruscolo
Applied Research
(2026)
5
Interplay between Local Diffusion, Concentration, and Inter-Protein Alignment Promotes Cross-β-Sheet Transitions at Condensate Interfaces
A Castro, J Luengo-Márquez, AR Tejedor, R Collepardo-Guevara, M Papp, P Arosio, A Ocaña, I Sanchez-Burgos, JR Espinosa
(2026)
Constructing a single-objective oblique plane microscope (OPM) for fast, multi-colour, high-resolution volumetric fluorescence imaging
Z Zhang, W Hong, Y Wu, A Dey, A Shevchuk, D Klenerman
(2026)
Toll-like receptor signaling outcome is determined by the stoichiometry of the endogenous TRIFosome.
MC Moncrieffe, P Suresh, J Boyle, Y Cui, B Nawalpuri, B Verstak, YP Zhang, Z Zhang, M Taylor, EH Egelman, N Gay, D Klenerman, C Bryant
Sci Adv
(2026)
12
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
N O'Neill, BX Shi, WC Witt, BI Armstrong, WJ Baldwin, P Raiteri, C Schran, A Michaelides, JD Gale
(2026)
Vibronically assisted sub-cycle charge transfer at a non-fullerene acceptor heterojunction
P Ghosh, J Royakkers, G Londi, S Giannini, R Arul, AJ Gillett, ST Keene, SJ Zelewski, D Beljonne, H Bronstein, A Rao
Nat Commun
(2026)
17
DP5 without DFT: uncertainty-calibrated graph neural net accelerates structure confirmation via NMR
R Kotlyarov, A Howarth, J Goodman
Chem Sci
(2026)
Bulk hexagonal diamond
S Lai, X Yang, J Shi, S Liu, Y Guo, L Yan, J Zang, Z Zhang, Q Jia, J Sun, S Cheng, C Shan
Nature
(2026)
651
The second Gibbs paradox.
D Frenkel
Journal of Chemical Physics
(2026)
164
Operando Microscopy of Photosynthetic Microbial Biohybrids Using Fluorescent Chemical Probes.
LA Milburn, EI Wroe, M Eyres, JM Lawrence, JZ Zhang
ACS Electrochemistry
(2026)
2
False Metallization in Short-Ranged Machine Learned Interatomic Potentials
IJ Parker, MJ Hoffmann, WJ Baldwin, S Han, S Gupta, KD Fong, A Michaelides, C Schran, S De, G Csányi
(2026)
Solar Air-to-Fuel Technologies for a Circular Carbon Economy.
S Kar, E Reisner
J Am Chem Soc
(2026)
148
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores
E Smorodina, M Ali, KK Brumat, L Salicari, S Miklavc, A Kappassov, C Fu, P Sormanni, A de Marco, V Greiff
(2026)
Charge-triggered switching mechanism in selenium selector enabling ultralow leakage current
Y Sun, T Gotoh, J Zhao, M Zhang, S Shi, H Zhang, Z Liu, J Shen, R Dronskowski, Z Song, SR Elliott, M Zhu
Nature materials
(2026)
25