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Currently displaying 741 - 760 of 29319 publications

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies

H Kaur, FD Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil

(2024)

(doi: 10.48550/arxiv.2405.20217)

MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.

M Thomas, NM O'Boyle, A Bender, C De Graaf

– J Cheminform

(2024)

16,

(doi: 10.1186/s13321-024-00861-w)

Local Structure and Dynamics in MPt(CN)6 Prussian Blue Analogues

EA Harbourne, H Barker, Q Guéroult, J Cattermull, LAV Nagle-Cocco, N Roth, JSO Evans, DA Keen, AL Goodwin

– Chemistry of Materials

(2024)

36,

5796

(doi: 10.1021/acs.chemmater.4c01013)

Manganese(ii) promotes prebiotically plausible non-enzymatic RNA ligation reactions

Z Liu, CZ Jiang, AD Bond, NJ Tosca, JD Sutherland

– Chemical Communications

(2024)

60,

6528

(doi: 10.1039/d4cc01086h)

Learning Electronic Polarizations in Aqueous Systems.

A Jana, S Shepherd, Y Litman, DM Wilkins

– Journal of Chemical Information and Modeling

(2024)

64,

4426

(doi: 10.1021/acs.jcim.4c00421)

Light management by algal aggregates in living photosynthetic hydrogels.

A Greenan-Smith, ST Chua, S Vignolini

– Proceedings of the National Academy of Sciences

(2024)

121,

e2316206121

(doi: 10.1073/pnas.2316206121)

i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations

Y Litman, V Kapil, YMY Feldman, D Tisi, T Begušić, K Fidanyan, G Fraux, J Higer, M Kellner, TE Li, ES Pós, E Stocco, G Trenins, B Hirshberg, M Rossi, M Ceriotti

(2024)

(link to publication)

Aβ Oligomer Dissociation Is Catalyzed by Fibril Surfaces

A Dear, D Thacker, S Wennmalm, L Ortigosa-Pascual, EA Andrzejewska, G Meisl, S Linse, T Knowles

– ACS Chemical Neuroscience

(2024)

15,

2296

(doi: 10.1021/acschemneuro.4c00127)

An evolutionarily conserved mechanism controls reversible amyloids of pyruvate kinase via pH-sensing regions

G Cereghetti, VM Kissling, LM Koch, A Arm, CC Schmidt, Y Thüringer, N Zamboni, P Afanasyev, M Linsenmeier, C Eichmann, S Kroschwald, J Zhou, Y Cao, DM Pfizenmaier, T Wiegand, R Cadalbert, G Gupta, D Boehringer, TPJ Knowles, R Mezzenga, P Arosio, R Riek, M Peter

– Developmental cell

(2024)

59,

1876

(doi: 10.1016/j.devcel.2024.04.018)

Palladium catalysts supported on biodegradable urea-based polymers in synthesis with CO – Part B

M Markovič, P Lopatka, P Koóš, T Soták, A Ház, T Gracza, SV Ley, M Králik

– Catalysis Today

(2024)

440,

114831

(doi: 10.1016/j.cattod.2024.114831)

Solutes unmask differences in clustering versus phase separation of FET proteins.

M Kar, LT Vogel, G Chauhan, S Felekyan, H Ausserwöger, TJ Welsh, F Dar, AR Kamath, TPJ Knowles, AA Hyman, CAM Seidel, RV Pappu

– Nature communications

(2024)

15,

4408

(doi: 10.1038/s41467-024-48775-3)

Biomolecular condensates sustain pH gradients at equilibrium through charge neutralisation

H Ausserwöger, R Scrutton, C Fischer, T Sneideris, D Qian, E de Csilléry, I Baronaite, K Saar, A Białek, M Oeller, G Krainer, T Franzmann, S Wittmann, J Iglesias-Artola, G Invernizzi, A Hyman, S Alberti, N Lorenzen, T Knowles

(2024)

(doi: 10.1101/2024.05.23.595321)

Spatially tuneable multi-omics sequencing using light-driven combinatorial barcoding of molecules in tissues

G Battistoni, S Torres-Garcia, CY Sia, S Corriero, C Boquetale, E Williams, M Alini, N Hemmer, IMAXT consortium, S Balasubramanian, BC Nicholson, G Hannon, D Bressan

(2024)

(doi: 10.1101/2024.05.20.595040)

Emerging Mesoscale Flows and Chaotic Advection in Dense Active Matter.

Y-E Keta, JU Klamser, RL Jack, L Berthier

– Physical review letters

(2024)

132,

218301

(doi: 10.1103/PhysRevLett.132.218301)