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Currently displaying 1401 - 1420 of 29644 publications

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

Journal of cheminformatics

(2024)

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

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

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

Chemical Communications

(2024)

6528

(doi: 10.1039/d4cc01086h)

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

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

(2024)

(doi: 10.48550/arxiv.2405.20217)

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

Chem Mater

(2024)

5796

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

Light management by algal aggregates in living photosynthetic hydrogels

A Greenan-Smith, ST Chua, S Vignolini

Proc Natl Acad Sci U S A

(2024)

121

e2316206121

(doi: 10.1073/pnas.2316206121)

Learning Electronic Polarizations in Aqueous Systems

A Jana, S Shepherd, Y Litman, DM Wilkins

Journal of chemical information and modeling

(2024)

4426

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

Tuning structural modulation and magnetic properties in metal-organic coordination polymers [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$

M Geers, O Fabelo, MJ Cliffe, L Cañadillas-Delgado

(2024)

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)

2296

(doi: 10.1021/acschemneuro.4c00127)

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)

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)

4408

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

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

Dev Cell

(2024)

1876

(doi: 10.1016/j.devcel.2024.04.018)

Biomolecular condensates sustain pH gradients at equilibrium through charge neutralisation

H Ausserwöger, R Scrutton, CM Fischer, T Sneideris, D Qian, E de Csilléry, I Baronaite, KL Saar, AZ Białek, M Oeller, G Krainer, TM Franzmann, S Wittmann, JM Iglesias-Artola, G Invernizzi, AA Hyman, S Alberti, N Lorenzen, TPJ 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, I consortium, S Balasubramanian, BC Nicholson, GJ 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)