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  • Currently displaying 21 - 40 of 31842 publications
Author(s)
Publication title
Journal Name
Publication year
Challenging Atomistic Foundation Models on Disordered Carbons
J Hart, SGH Brookes, FL Thiemann, C Schran
(2026)
Protein Language Model Guided Optimization for AAV Capsid Design
L Colwell
Nature Biotechnology
(2026)
Molecular Origins of Catalysis in Random Heteropolymer Enzyme Mimics through All-Atom Simulations.
SL Hilburg, Z Han, T Jin, P Ganesh, H Yu, P Kang, T Xu, A Alexander-Katz
J Phys Chem B
(2026)
130
A fast summation method for the DFT-D3 dispersion correction
V Valeeva, CH Ho, M Geiger, F Pellegrini, G Csányi, E Kucukbenli, C Ortner
(2026)
Electrostatic control of chromatin compaction safeguards against apoptotic DNA release.
MFD Spicer, S Wijma, N Schütte, J Huertas, MJ Maristany, JI Pérez López, L Chen, M Alaabo, MK Rosen, R Collepardo-Guevara, DW Gerlich
The EMBO Journal
(2026)
Evaluating low-cost NDIR CO2 sensors for atmospheric observations in rural settings
O Popoola, P Cicuta, RH Georgiou, L Tom, R Freshwater, K Leet, C Giorio
Atmospheric Measurement Techniques
(2026)
pymatgen: 15 years of community growth, new functionality, and future prospects
J George, MK Horton, AD Kaplan, SR Kavanagh, J Riebesell, AS Rosen, H Yang, F Adams, M Amachraa, O Andriuc, OA Ashour, S Bajaj, E Banyas, L Barroso-Luque, K Berket, N Bernstein, A Bhardwaj, AHU Bhatti, SM Blau, B Bocklund, A Bonkowski, D Broberg, G Brunin, K Bystrom, CA Cardot, R Chang, C Chen, W Chen, X Chen, Y Chiang, K Choudhary, OA Cohen, MD Costa, ST Dacek, MD Jong, T Demeyere, AK Dozier, A Dunn, S Dwaraknath, MT Dylla, K Eimre, AR Epstein, C Ertural, M Esters, ML Evans, J Falke, A Fekete, B Field, A Fonari, NC Frey, DW Gaines, AM Ganose, M Giantomassi, REA Goodall, P-F Gostin, A Gupta, V-A Ha, G Hautier, N Heinsdorf, MF Herbst, T Hou, P Huck, Y Ikeda, AJ Jackson, S Jayaraman, FR Kearns, S Kim, RS Kingsbury, AM Krajewski, Y Kumagai, MC Kuner, WT Laderer, W Li, X-G Li, YH Liang, H Liu, K Liu, M Liu, A Lutfi, O Marchand, MJ McDermott, BK Medasani, F Meng, KD Miller, H Miranda, RS Mohanakrishnan, JH Montoya, GC Moore, BJ Morgan, JM Munro, K Muraoka, AA Naik, W O'Leary, A Onwuli, J Park, DF Parsons, K Pei, G Petretto, TAR Purcell, J Qi, X Qu, I Radchenko, NN Rajput, F Ricci, BS Rich, WD Richards, G-M Rignanese, X Ruan, GS Vallverdu, J Schmidt, J-X Shen, R Shimogawa, K Shinohara, AK Singh, E Sivonxay, S Smeets, TE Smidt, A Sobolev, EWC Spotte-Smith, C Stihl, W Sun, JD Sundberg, Y Suzuki, L Talirz, H Tang, E Taw, C Tezak, F Therrien, SD Thiel, SB Torrisi, ME Turiansky, K Ueltzen, MJV Setten, J Vieten, S Vijay, N Wagner, F Wan, A Wang, J Wang, Z Wang, L Ward, T Warford, D Waroquiers, M Wen, O Weser, N Winner, D Winston, M Wolloch, BM Wood, R Woods-Robinson, Y Xiao, Y Xie, F Yalcin, RX Yang, W Ye, P Zarabadi-Poor, J Zeng, H Zhao, K Zheng, H Zhu, Z Zhu, NER Zimmermann, D Zügner, KA Persson, A Jain, SP Ong
(2026)
Atomic functional site scaffolding in biopolymers with RFdiffusion3
J Butcher, R Krishna, R Mitra, SM Woodbury, D Kim, RI Brent, Y Li, N Corley, A Favor, A Chen, PT Kim, J Funk, GB Reinoso, K Wu, A Muraishi, HE Eisenach, S Salike, S Mathis, TR Thompson, A Ruder, E Sehgal, A Kubaney, J Chen, Y Politanska, B Coventry, O Zhang, FJ Hardy, B Qiang, K Didi, M Kazman, LL Schaaf, F DiMaio, D Baker
Science
(2026)
Computational design of metalloproteases
A Chen, K Wu, H Choi, P Venkatesh, SJ Pellock, N Hanikel, H Shin, D Evans, K Didi, LL Schaaf, C Díaz-Perlas, B Coventry, D Kim, SM Woodbury, P Ji, S Honda, AK Bera, H Nguyen, A Kang, Y Wang, X Li, S Gerben, L Chang, X Yan, B Oller-Salvia, AA Hyman, D Hilvert, D Baker
Nature
(2026)
De novo design of cysteine proteases.
H Choi, MS Bauer, B Coventry, P Venkatesh, A Chen, D Kim, AK Bera, A Kang, H Nguyen, S Sadre, J Decarreau, E Joyce, B Shankaran, TR Thompson, G Greenstein, K Didi, LL Schaaf, JM Gershon, AF Shida, GR Lee, D Hilvert, SJ Pellock, D Baker
Nature
(2026)
Nephrolepis cordifolia Extracts Attenuate Calcium Oxalate Nephrolithiasis Through Redox Modulation and Suppression of Crystal Retention.
J Guo, L Yao, J Liu, H Liu, Q Li, Z Li, Y Li
Antioxidants (Basel)
(2026)
15
Tensor-reduced atomic density representations
JP Darby, DP Kovács, I Batatia, MA Caro, GLW Hart, C Ortner, G Csányi
(2026)
Bifunctional Phagocytic Synapse Enhancers Remodel the Tumor Microenvironment to Overcome Immunosuppression
V Sabatino, C Tang, RC Acúrcio, AR Coelho, FM Müller, M Fontes, WT Khaw, C Labão-Almeida, DR Hicks, W Yang, A Vasco Vidal, I Sarkar, D Shome, M Cabeza-Cabrerizo, TV Rohm, S Fleisch, A Gerber, SA Hogan, F Gerster, D Kaymak, S Pantelyushin, J Vom Berg, L Li, RM Reijmers, R Fior, D Baker, HF Florindo, G Hutter, GJL Bernardes
Cancer Research
(2026)
Noise-resilient training of machine learning interatomic potentials.
TCW Lam, N O'Neill, C Schran, LL Schaaf
J Chem Phys
(2026)
165
Assessment of an updated polar stratospheric cloud parameterisation for the UK Earth System Model (UKESM1.1) within the UK Met Office Unified Model (v13.9) using CALIOP and MLS observations
I Sangha, NL Abraham, A Orr, H Lu, MC Pitts, LR Poole, M Weimer
Geoscientific Model Development
(2026)
19
Stable deep-blue organic light-emitting diodes with reduced efficiency roll-off via accelerated exciton utilization
T Huang, H Zhang, Q Wang, B Li, M Mai, Y Xiao, H Bronstein, R Friend, L Duan, D Zhang
Nature Photonics
(2026)
Probing Lithium Metal Microstructures with Dynamic Nuclear Polarization from Lithium Metal
M Juramy, T Insinna, SA Maldonado-Ochoa, Z Poujol, G Horwitz, CP Grey
The Journal of Physical Chemistry C
(2026)
130
Reassessing Methanesulfonic Acid as a Sea Ice Proxy: An Example From the Weddell Sea Sector
RM Smith, ZC Weich, C Giorio, CS Allen, ER Thomas
Geophysical Research Letters
(2026)
53
Zatom-2: Multitask Pretraining on Atomistic Data for Generative Modeling across Domains
M Cretu, A Abrudan, A Panescu, T Perez, R Anand, NB Erichson, MW Mahoney, S Blau, J Jacobson, R Gómez-Bombarelli, R Ying, T Knowles, P Liò, A Morehead
(2026)
Selective Ligand Replacement Leads to Carbene Complexes as Catalysts in Proteins
A Albert Flores, MG Wheeler, OJ Klein, GS Biggs, J Shaw, J Bostock, V Daramy-Williams, M Lambert, N Usselmann, AD Bond, SR Boss, PD Barker
(2026)