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Currently displaying 801 - 820 of 30921 publications

Quantifying collective interactions in biomolecular phase separation.

H Ausserwöger, E de Csilléry, D Qian, G Krainer, TJ Welsh, T Sneideris, TM Franzmann, S Qamar, NA Erkamp, J Nixon-Abell, M Kar, P St George-Hyslop, AA Hyman, S Alberti, RV Pappu, TPJ Knowles

Nat Commun

(2025)

7724

(doi: 10.1038/s41467-025-62437-y)

aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields

T Henkes, S Sharma, A Tkatchenko, M Rossi, I Poltavskyi

(2025)

How reactive is water at the nanoscale and how to control it?

XR Advincula, Y Litman, KD Fong, WC Witt, C Schran, A Michaelides

(2025)

(doi: 10.48550/arxiv.2508.13034)

Tunable surface potential nanomaterials for enhanced environmental nucleic acid extraction and surveillance

J Lv, T Li, Y Liu, B Li, P Jia, C Ma, H Xiao, G Wang, L Cheng, J Yang, Z Xu, X Tan, Z Jin, J-X Li, R Li, S Sun, E Huang, P-L Shao, B Zhang

Water Research

(2025)

287

124428

(doi: 10.1016/j.watres.2025.124428)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water

N O'Neill, BX Shi, W Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran

(2025)

(doi: 10.48550/arxiv.2508.13391)

Selective <i>endo</i>-Cyclic α-Functionalization of Saturated <i>N</i>-Alkyl Piperidines.

RC Phillips, JCK Chu, AA Rafaniello, MJ Gaunt

Journal of Organic Chemistry

(2025)

12226

(doi: 10.1021/acs.joc.5c01742)

A Dynamic Silver(I) Nanocluster Holds Together a 3 × 3 Self-Assembled Grid

AW Heard, L Pesce, PT Gierth, S Adorinni, TK Ronson, B Rossi, JD Thoburn, T Deingruber, M Welch, DR Spring, S Marchesan, GM Pavan, JR Nitschke

J Am Chem Soc

(2025)

147

30842

(doi: 10.1021/jacs.5c07271)

Structure-based Generation of a Secondary Nucleation Inhibitor in α-Synuclein Aggregation Using a Conditional Diffusion Model

H Zhang, RI Horne, ZF Brotzakis, C Harris, P Liò, M Vendruscolo

(2025)

(doi: 10.1101/2025.08.16.670694)

Photosystem II-Carbon Nitride Photoanodes for Scalable Biophotoelectrochemistry.

H Zhang, W Tian, J Lin, P Zhang, G Shao, SK Ravi, H Sun, E Cortés, V Andrei, S Wang

Adv Mater

(2025)

e08813

(doi: 10.1002/adma.202508813)

Chirality-Assisted Self-Assembly of Low-Symmetry Noncovalent Capsules with Quantitative Diastereoisomeric Selection.

G Markiewicz, X Qiu, G Avci, EH Wolpert, KE Jelfs, JKM Sanders, AR Stefankiewicz

J Am Chem Soc

(2025)

147

31270

(doi: 10.1021/jacs.5c10523)

Hybrid Stochastic Simulation for Accelerated Modeling of Free Radical and Degenerative Transfer Polymerization

H Yin, Y Li, J Lyu

Macromolecular Theory and Simulations

(2025)

e00062

(doi: 10.1002/mats.202500062)

Revealing and Mitigating Crossover-Driven Side Reactions in Ferrocyanide-Based Redox Flow Batteries

E Latchem, T Kress, MA de h-Óra, A Wang, Q Song, A Forse

ACS Electrochemistry

(2025)

2071

(doi: 10.1021/acselectrochem.5c00178)

Energy Landscapes of Model Knotted Polymers

T Hao, Y Ge, MA Miller, A L N Francesco, DJ Wales

Journal of chemical theory and computation

(2025)

8168

(doi: 10.1021/acs.jctc.5c01005)

Predicting Experimental Success in De Novo Binder Design: A Meta-Analysis of 3,766 Experimentally Characterised Binders

MD Overath, ASH Rygaard, CP Jacobsen, V Brasas, O Morell, P Sormanni, TP Jenkins

(2025)

(doi: 10.1101/2025.08.14.670059)

Developing Joule-heating regeneration of carbon-based adsorbents for Direct Air Capture

K Petzall, BJ Rhodes, Y Wang, T Trisukhon, H Kukreja, SA Lim, PJ Milner, AC Forse

(2025)

(doi: 10.26434/chemrxiv-2025-qclfl)

Accelerating Biomolecular Modeling with AtomWorks and RF3.

N Corley, S Mathis, R Krishna, MS Bauer, TR Thompson, W Ahern, MW Kazman, RI Brent, K Didi, A Kubaney, L McHugh, A Nagle, A Favor, M Kshirsagar, P Sturmfels, Y Li, J Butcher, B Qiang, LL Schaaf, R Mitra, K Campbell, O Zhang, R Weissman, IR Humphreys, Q Cong, J Funk, S Sonthalia, P Liò, D Baker, F DiMaio

bioRxiv

(2025)

2025.08.14.670328

(doi: 10.1101/2025.08.14.670328)