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Variant-specific pharmacophoric shifts in glucagon-like peptide-1 receptor–orforglipron complexes revealed by Boltz-2 co-folding and membrane molecular dynamics
Anwar Mohammad, Mohammed Dashti, M.D. Zubbair Malik, Ramya Rajan, Fahd Al-Mulla
Int. J. Biol. Macromol. 2026, 375, 153525. DOI: 10.1016/j.ijbiomac.2026.153525
Structure-activity relationship of per- and Polyfluoroalkyl substances as inhibitors of human and rat 17β-Hydroxysteroid dehydrogenase 3
Chengshuang Pan, Jingjing Li, Fuhong Tian, Chentao Ding, Shaowei Wang, Ren-shan Ge, Qianjin Fei, Yang Zhu
Toxicol. Appl. Pharmacol. 2026. DOI: 10.1016/j.taap.2026.117937
From DNA-encoded library (DEL) screening to in vivo validation: LILRB4 (ILT3)-targeted small molecules reprograms myeloid immune suppression
Somaya A. Abdel-Rahman, Moustafa T. Gabr
Biomed. Pharmacother. 2026, 201, 119740. DOI: 10.1016/j.biopha.2026.119740
Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
Justin Airas, Bin Zhang
J. Chem. Theory Comput. 2026. DOI: 10.1021/acs.jctc.6c00574 (preprint: 10.48550/arXiv.2601.05388)
Development of a Screening Workflow for the Halogenation of Nitrogen Heterocycles with Vanadium-Dependent Haloperoxidases
Carter U. Brzezinski, Sergio A. Solis, Hannah S. Slocumb, John Bacsa, Kyle F. Biegasiewicz
ChemRxiv 2026. DOI: 10.26434/chemrxiv.15005576/v1
Photoinduced transformation and aquatic toxicity of the insect repellent Icaridin
Jakub Trawiński, Robert Skibiński
Sci. Rep. 2026. DOI: 10.1038/s41598-026-59210-6
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
Peter Eastman, Evan Pretti, Thomas E. Markland
J. Chem. Theory Comput. 2026, 22, 12, 6108–6117. DOI: 10.1021/acs.jctc.6c00130 (preprint: 10.48550/arXiv.2601.16331)
Phosphonium Ions as Activating Groups for the Selective Alkylation of Pyridines and Polyazines
Dane A. Brunner, David C. Thomas, Kaila R. Steenback, Soren D. Rozema, Andrew McNally
J. Am. Chem. Soc. 2026. DOI: 10.1021/jacs.6c08076 (preprint: 10.26434/chemrxiv.15002373/v1)
Accessible hybrid DFT-quality NMR crystallography via gas-phase Machine Learning Interatomic Potentials
Shubha S. Gunaga, Robert W. Schurko, Sean T. Holmes, Frederic Mentink-Vigier
ChemRxiv 2026. DOI: 10.26434/chemrxiv.15000992/v2
Physics-Based vs AI-Based Free Energy Prediction for Protein-Ligand Potency: Public Benchmarks and Internal Project Evidence
Wentao Li, Chao Lu, Meng Wu, Xuan Wu, Yu Xia, Ziqing Zhang, Xingyuan Xu, Youjun Xu, Yang Chen, Chang Han, Shaochen Shi, Zhirui Wang, Zhenzhen Wang, Yuwei Yang, Shengjie Wang, Dacheng Li, Xinhang Chen, Fangzhou Guo, Zilin Huang, Yu Liu, Jiahui Tong, Qilong Wu, Nanjun Chen, Nianzong Guo, Huilan Wen, Haoyu Yu, Kai Liu
ChemRxiv 2026. DOI: 10.26434/chemrxiv.15002526/v2
A lipid-binding protein in black-legged tick saliva selectively recognizes Borrelia burgdorferi lipids
Weirui Olivia Shi, Taylor MacMackin-Ingle, Mia Wong Perez, Wendell P. Griffith, Liao Y. Chen, J. Seshu, Robert Renthal
bioRxiv 2026. DOI: 10.64898/2026.05.04.722819
Natural compounds from Fernandoa adenophylla (Wall. ex G.Don) Steenis as beta-secretase 1 and monoamine oxidase-b inhibitors: in vitro and computational evidence
Zubaida Saad, Saima Naz, Abdur Rauf, Rahaf Ajaj, Marryum, Ayesha Tahir, Umer Rashid, Zuneera Akram, Zafar Ali Shah, Alessandra Gianoncelli, Giovanni Ribaudo
J. Comput. Aided Mol. Des. 2026, 40, 109. DOI: 10.1007/s10822-026-00814-5
Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes
Kevin P. Quirion, Wang-Yeuk Kong, Britton Stanley, Jyothish Joy, Daniel H. Ess
ACS Catal. 2026, 16, 9, 8053–8066. DOI: 10.1021/acscatal.5c09093 (preprint: 10.26434/chemrxiv-2025-z1s3s)
Multiscale modeling approaches in biomolecular physics
Luca Gerhards, Jonathan Hungerland, Fabian Schuhmann, Andrei Y. Kostritskii, Vladimir Bačić, Beatrice Geiger, Adrià Bravo Vidal, Weria Pezeshkian, Frank Ortmann, Christian Wiebeler, Ilia A. Solov'yov
Adv. Phys.: X 2026, 11(1), 2660655. DOI: 10.1080/23746149.2026.2660655
Cation effects on the electro-oxidation of alcohols are not mediated solely by their interactions with adsorbed OH
Angel Cuesta, Alan Gibson, Tadeu Cabral, Victor Yukuhiro, Claudio Tormena, Pablo Fernández
Research Square 2026. DOI: 10.21203/rs.3.rs-9092202/v1
Photocatalytic Cross-Coupling of Phenols and Heteroaryl Halides With Machine Learning-Guided Reaction Prediction
Matthew C Carson, Alice Wu, Kalyana B Duggal, Madeline E Rotella, Marisa C Kozlowski
Angew. Chem. Int. Ed. 2026. DOI: 10.1002/anie.8222003 (preprint: 10.26434/chemrxiv-2025-5vcsz)
Decoding Carbon Dot Synthesis: Machine Learning-Guided Analysis of Reaction Conditions Governing Fluorophore vs Nanoparticle Formation
José X. Soares, Daniela R. P. Loureiro, Rafael C. Castro, David S. M. Ribeiro, Ines Häusler, Tolga Wagner, Hüseyin Çelik, Sarmento J. Mazivila, Carlos M. M. Afonso, João L. M. Santos
Chem. Mater. 2026, 38, 8, 3959–3970. DOI: 10.1021/acs.chemmater.5c02865
Gold(III) Complexes with 18-Crown-6, 1-Aza-18-Crown-6, and Cryptands 22 and 222: Stability and Structure
Daniil N. Yarullin, Olga I. Logacheva, Viktor V. Aleksandriiskii, Maksim N. Zavalishin, George A. Gamov
Inorganics 2026, 14(4), 97. DOI: 10.3390/inorganics14040097
Photocatalytic coupling of phenols with imines via polarity reversal
Cindy R. Liu, Christopher A. Sojdak, Marisa C. Kozlowski
Org. Chem. Front. 2026, 13(9), 2883–2887. DOI: 10.1039/d6qo00103c
On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction
Shunzhou Wan, Xibei Zhang, Xiao Xue, Peter V. Coveney
arXiv 2026. DOI: 10.48550/arXiv.2603.05532
Desymmetrization of meso-Pyrrolidines via Oxoammonium-Catalyzed Enantioselective Hydride Transfer
Jonas Rein, Bartosz Górski, Ayça M. Keskin, Minh Hoang Le, Song Lin
J. Am. Chem. Soc. 2026, 148, 9, 9650–9658. DOI: 10.1021/jacs.5c20639 (preprint: 10.26434/chemrxiv.10001724/v1)
Foundation models for atomistic simulation of chemistry and materials
Eric C.-Y. Yuan, Yunsheng Liu, Junmin Chen, Peichen Zhong, Sanjeev Raja, Tobias Kreiman, Santiago Vargas, Wenbin Xu, Martin Head-Gordon, Chao Yang, Samuel M. Blau, Bingqing Cheng, Aditi Krishnapriyan, Teresa Head-Gordon
Nat. Rev. Chem. 2026, 10, 212–230. DOI: 10.1038/s41570-025-00793-5 (preprint: 10.48550/arXiv.2503.10538)
Lipid Droplet Targeting Drives Substrate Access during Very Long Chain Fatty Acid Activation by Fat1
Carolin Willner, Jennifer Sapia, Bianca M. Esch, Pia Erdbrügger, Lisa Kauffmann, Alicia Damm, Sergej Limar, Sebastian Eising, Stefan Walter, Abdou Rachid Thiam, Carolin Körner, Stefano Vanni, Florian Fröhlich
bioRxiv 2026. DOI: 10.64898/2026.02.09.704383
ChemRefine: An Open-Source Automated and Interoperable Platform for Machine Learning and Quantum Chemistry Simulations
Ignacio Migliaro, Markus G. S. Weiss, Alistair J. Sterling
J. Chem. Theory Comput. 2026, 22, 4, 1736–1747. DOI: 10.1021/acs.jctc.5c01881 (preprint: 10.26434/chemrxiv-2025-cvg1x)
A searchable metadata network graph for microbiome metabolomics
Vincent Charron-Lamoureux, Shipei Xing, Abubaker Patan, Corinn Walker, Ricardo-Almada Monter, Yasin El Abiead, Haoqi Nina Zhao, Lucas Patel, Yuhan Weng, Antonio Gonzalez, Gail Ackermann, Victoria Deleray, Vishant Gandhi, Ipsita Mohanty, Andres Mauricio Caraballo-Rodriguez, Kine Eide Kvitne, Simone Zuffa, Annabelle Norman, Anthony Martin, Loryn Chin, Rocio Paz-Gonzalez, Marta Sala-Climent, Nadia Suryawinata, Jasmine Zemlin, Harsha Gouda, Zhewen Hu, Grant Norton, Prajit Rajkumar, Anthony JA Molina, Jaclyn Bergstrom, Monae Pinner, Sadie Giddings, Allegra T. Aron, Liang Liang, Samira Dahesh, Santosh Lamichhane, Erin R. Reilly, Victor Nizet, Anna Skrip, April L. Lukowski, Selene F.H. Shore, Subhomitra Ghoshal, Melinda A. Engevik, Thomas D. Horvath, Simone Renwick, Julius Agongo, Maria L. Marco, Sarkis K.Mazmanian, Mingxun Wang, Heejung Yang, Daniel McDonald, Monica Guma, Evi Stegmann, Naybel Hernandez Perez, Paolo Stincone, Eric Kemen, Abzer Kelminal. Pakkir Shah, Lars Bode, Daniel Petras, Dionicio Siegel, Manuela Raffatellu, Andrew D. Patterson, Suzanne Devkota, Adrian Jinich, Rob Knight, Karsten Zengler, Pieter C. Dorrestein
bioRxiv 2026. DOI: 10.64898/2026.02.04.703849
From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures
Ryan Liu, Eric Qu, Tobias Kreiman, Samuel M. Blau, Aditi S. Krishnapriyan
arXiv 2026. DOI: 10.48550/arXiv.2602.04861
Atomic-Level Insights into the Molecular Recognition of Anticancer Naphthoquinones by Human Serum Albumin: The Role of Apolar Side Chains in Binding Stability
Flavio Kock, Erick Cirilo, Jesús Valdiviezo, Tiago Venancio
Research Square 2026. DOI: 10.21203/rs.3.rs-8683311/v1
Comparative partitioning of model drugs across five pharmaceutical oils: Implications for passive loading in emulsions and oleosomes
Shengnan Zhao, Jieyu Zuo, Marlon C. Mallillin III, Nadia Bou-Chacra, Maryam Salami, Tyson S. Le, Neal M. Davies, Raimar Löbenberg
J. Drug Delivery Sci. Technol. 2026, 118, 108084. DOI: 10.1016/j.jddst.2026.108084
Cytogenotoxic Effects and Physicochemical and Molecular Profiles of Eugenol-Derived Triazoles With Phytotoxic Potential
Thayllon de Assis Alves, Thammyres de Assis Alves, Poliana Aparecida Rodrigues Gazolla, Ângela Maria Almeida Lima, Mariana Belizario de Oliveira, William dos Santos Belarmino, Camila Luiz Sena, Róbson Ricardo Teixeira, Elias Terra Werner, Othon Souto Campos, Adilson Vidal Costa, Milene Miranda Praça-Fontes
Chem. Biodiversity 2026, 23 (1), e03621. DOI: 10.1002/cbdv.202503621
Assessing Boltz-2 Performance for the Binding Classification of Docking Hits
Guillaume Bret, François Sindt, Didier Rognan
J. Chem. Inf. Model 2026, 66, 3, 1511–1521. DOI: 10.1021/acs.jcim.5c02630
Development of a Chemical Probe to Enable Characterization of the Casein Kinase 1γ Subfamily
Jacob L. Capener, Thomas W. Kramer, Frances M. Bashore, Emily Flory, Fengling Li, Blair L. Strang, Alison D. Axtman
J. Med. Chem. 2026. DOI: 10.1021/acs.jmedchem.5c02609
A Practical and Efficient Asymmetric Synthesis of the Tobacco Natural Alkaloids (S)-Anatabine and (S)-Anabasine via an Allylation/Metathesis-based Approach
Daisy C. Romero, Ruben Tapia, Enrique Botana, Alberto Martinez Cuezva, Mateo Alajarin, Corin Wagen, Arien Wagen, Jose M. Villalgordo
Synlett 2026. DOI: 10.1055/a-2795-3115
Environmental pyridinium disinfectants impair cortisol metabolism via 11β-hydroxysteroid dehydrogenase 2 inhibition: A cross-species risk evaluation
Chaochao Gong, Xiuzhi Zhang, Yu Zhang, Xishi Chen, Hao Lin, Ren-shan Ge, Youming Zhao
Chem. Biol. Interact. 2026. DOI: 10.1016/j.cbi.2026.111914
Thermal proteome profiling identifies glucose binding proteins involved in metabolic disease
Lindsey M. Meservey, Ian D. Ferguson, Vivian B. Tien, Luca Ducoli, Weili Miao, David M. Lu, Suhas Srinivasan, Vanessa Lopez-Pajares, Douglas F. Porter, Zhongwen Cao, Yisheng Wang, Paul A. Khavari
bioRxiv 2026. DOI: 10.1101/2025.05.06.651509
AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
Stephen E. Farr, Stefan Doerr, Antonio Mirarchi, Francesc Sabanes Zariquiey, Gianni De Fabritiis
arXiv 2026. DOI: 10.48550/arXiv.2601.00581
Virtual reality and cheminformatics-driven discovery of a potential broad-spectrum natural antagonist against flaviviral methyltransferases and its cytotoxicity evaluation
Jobin Thomas, Rajendra Kumar, Jitendra Satija
J. Comput. Aided Mol. Des. 2026, 40, 14. DOI: 10.1007/s10822-025-00720-2
Orthogonal Cleavage of the HMPB Linker from Solid Support Using HFIP
Michael Desgagné, Dennis A. Kutateladze, Bradley L. Pentelute
Org. Lett. 2025, 27, 50, 13707–13710. DOI: 10.1021/acs.orglett.5c04086
Controlled Self-Immolative Release of β-Lapachone via an Optimized para-Hydroxybenzyl Linker for Targeted Pancreatic Cancer Therapy
Julie B. Becher, Nisita Dutta, Claudio D. Navo, Lavinia Dunsmore, Roman Misteli, Enrique Gil de Montes, Grant G. Simpson, Christine C. Alewine, Gonzalo Jiménez-Osés, Gonçalo J. L. Bernardes
J. Am. Chem. Soc. 2025. DOI: 10.1021/jacs.5c17598
DNA-Binding Potential of Benzo[h]Quinolines: A Combined Molecular Docking and ADMET Approach
Uzma Khan, Souvik Sur, Hemlata Nimesh
Macromol. Symp. 2025. DOI: 10.1002/masy.70274
Facile Synthesis of Non-Proteinogenic Sulfur-Containing Cyclic Dipeptides and Their Structure–Antioxidant Activity Relationship
Vijay M., Jugun Prakash Chinta
Chem. Asian J. 2025, 21, 1, e00968. DOI: 10.1002/asia.202500968
Universally Converging Representations of Matter Across Scientific Foundation Models
Sathya Edamadaka, Soojung Yang, Ju Li, Rafael Gómez-Bombarelli
arXiv 2025. DOI: 10.48550/arXiv.2512.03750
An inositol pyrophosphate interaction screen provides insight into the regulation of plant casein kinase II
Kristina Sturm, Oded Pri-Tal, Felix Rico-Resendiz, Yash Verma, Annika Richter, Houming Chen, Larissa Broger, Ludwig A. Hothorn, Dorothea Fiedler, Vikram Govind Panse, Michael Hothorn
bioRxiv 2025. DOI: 10.1101/2025.11.27.691040
Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors
Sahith Mada, Samuel Jordan, Joshua Mathew, Coby Loveranes, James Moran, Harrish Ganesh, Sivanesan Dakshanamurthy
Toxics 2025, 13(11), 903. DOI: 10.3390/toxics13110903
Electrochemical oxidation enables aromatic C–H amination with dual mechanisms
Griffin Stewart, Eva Maria Alvarez, Chris Rapala, Jonathan H. Sklar, Julia A. Kalow, Christian A. Malapit
Nat. Synth. 2025. DOI: 10.1038/s44160-025-00890-9
Are neural scaling laws leading quantum chemistry astray?
Siwoo Lee, Adji Bousso Dieng
arXiv 2025. DOI: 10.48550/arXiv.2509.26397
Advanced GC-MS Chemosensing Combined with Atomistic Modeling: A Synergistic Approach for Environmental Water Analysis
Sanja J. Armaković, Stevan Armaković
Chemosensors 2025, 13(9), 353. DOI: 10.3390/chemosensors13090353
Simulation and Machine Learning Assessment of P-Glycoprotein Pharmacology in the Blood–Brain Barrier: Inhibition and Substrate Transport
Christian Jorgensen, Elizabeth Oliphant, Milly Barker, Eduardo López Martínez, Saaihasamreen Thulasi, Holly Prior, Ben William Franey, Charley Gregory, Jerry Oluwasegun, Anjalee Ajay, Roger R. Draheim
Int. J. Mol. Sci. 2025, 26(18), 905029. DOI: 10.3390/ijms26189050
Statistical Molecular Interaction Fields: A Fast and Informative Tool for Characterizing RNA and Protein-Binding Pockets
Diego Barquero Morera, Giovanni Mattiotti, Alexandar Kocev, Amshuman Rousselot, Louis Meuret, Lucas Rouaud, Hubert Santuz, Marc Baaden, Antoine Taly, Samuela Pasquali
J. Chem. Theory Comput. 2025, 21, 18, 9120–9135. DOI: 10.1021/acs.jctc.5c00688
ZnO-Based Photocatalysts: Synergistic Effects of Material Modifications and Machine Learning Optimization
Sanja J. Armaković, Stevan Armaković, Andrijana Bilić, Maria M. Savanović
Catalysts 2025, 15(8), 793. DOI: 10.3390/catal15080793
Selective endo-Cyclic α-Functionalization of Saturated N-Alkyl Piperidines
Rachel C. Phillips, John C. K. Chu, Alex A. Rafaniello, Matthew J. Gaunt
J. Org. Chem. 2025, 90, 34, 12226–12239. DOI: 10.1021/acs.joc.5c01742
Open Molecular Crystals 2025 (OMC25) Dataset and Models
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang, Muhammed Shuaibi, Kyle Michel, Daniel S. Levine, Misko Dzamba, Xiang Fu, Meng Gao, Xingyu Liu, Haoran Ni, Keian Noori, Brandon M. Wood, Matt Uyttendaele, Arman Boromand, C. Lawrence Zitnick, Noa Marom, Zachary W. Ulissi, Anuroop Sriram
arXiv 2025. DOI: 10.48550/arXiv.2508.02651
Contrasting sonochemical with electrochemical and catalytic processes for degrading representative pharmaceuticals in synthetic urine – Treatment of binary mixtures, theoretical calculations, and life cycle assessment
Yudy L. Martínez-Mena, Javier Silva-Agredo, Marcela Paredes-Laverde, Ricardo A. Torres-Palma, Efraím A. Serna-Galvis
J. Environ. Chem. Eng. 2025, 13, 5, 118295. DOI: 10.1016/j.jece.2025.118295
Room-temperature defluorination of PTFE and PFAS via sodium dispersion
Taichi Araki, Hibiki Ota, Yusuke Murata, Yuji Sumii, Jin Hamaura, Hiroaki Adachi, Takumi Kagawa, Hisao Hori, Jorge Escorihuela, Norio Shibata
Nat. Commun. 2025, 16, 6526. DOI: 10.1038/s41467-025-61819-6
Mechanochemical Route to Upper Rim Tetrafunctionalised Prochiral and Inherently Chiral Calix[4]arenes
Sean P. Bew, Richard Stephenson, Deeptee Horil-Roy, William Gardiner, Luis Lozano
ChemRxiv 2025. DOI: 10.26434/chemrxiv-2025-nzqg3
Total Synthesis of Aporphine Alkaloids via Photocatalytic Oxidative Phenol Coupling and Biological Evaluation at the Serotonin 5-HT2 and Adrenergic α1A Receptors
Matthew C. Carson, Jorge de Lima Neto, Kalyana B. Duggal, Paulo H. Menezes, Marisa C. Kozlowski
J. Med. Chem. 2025, 68, 14, 14628–14644. DOI: 10.1021/acs.jmedchem.5c00771
Representing local protein environments with atomistic foundation models
Meital Bojan, Sanketh Vedula, Advaith Maddipatla, Nadav Bojan Sellam, Federico Napoli, Paul Schanda, Alex M. Bronstein
arXiv 2025. DOI: 10.48550/arXiv.2505.23354
Be sure to check out Meital and Sanketh's blog post about this paper too!
The contribution of cyclic imide stereoisomers on cereblon-dependent activity
Yuka Amako, Saki Ichikawa, Hannah C. Lloyd, Connor Payne, Zhi Lin, Andrew S. Boghossian, Matthew G. Rees, Melissa M. Ronan, Jennifer A. Roth, Qian Zhu, Bogdan Budnik, Ralph Mazitschek, Christina M. Woo
Chem. Sci. 2025, 16, 11519-11529. DOI: 10.1039/d5sc01371b
Similar Binding Mode of a 5-Sulfonylthiouracil Derivative Antagonist at Chemerin Receptors CMKLR1 and GPR1
Tina Schermeng, Alexander Fürll, Fabian Liessmann, Lukas von Bredow, Jan Stichel, C. David Weaver, Maik Tretbar, Jens Meiler, Annette G. Beck-Sickinger
J. Med. Chem. 2025, 68 (11), 11149–11173. DOI: 10.1021/acs.jmedchem.5c00135
Insights into the transformations, antimicrobial activity, and degradation efficiency of a representative carbapenem antibiotic by high-frequency ultrasound hybridized with the (photo)Fenton process
Efraím A. Serna-Galvis, Kevin P. Celis-Llamoca, Ingrit E. Collantes-Díaz, Ricardo A. Torres-Palma, Jessica I. Nieto-Juárez
Ultrason. Sonochem. 2025, 119, 107379. DOI: 10.1016/j.ultsonch.2025.107379
Green and Tandem Synthesis of Heterocyclic α,α'-Dibromocycloamides and Their Target Predictions and ADMET Analysis
Dinesh S Shinde, Aarzoo F Qazi, Harshal R Patil, Ritvika Shukla, Rajendra D Patil, Pawan Gupta
ChemistrySelect 2025. DOI: 10.1002/slct.202501499
Strategic atom replacement enables regiocontrol in pyrazole alkylation
Alexander Fanourakis, Yahia Ali, Liao Chen, Patrick Q. Kelly, Abigail J. Bracken, Christopher B. Kelly, Mark D. Levin
Nature 2025. DOI: 10.1038/s41586-025-08951-x
Carbonic anhydrase II simulated with a universal neural network potential
Timothy T. Duignan
arXiv 2025. DOI: 10.48550/arXiv.2503.13789
Roadmapping Report: Focused Research Organizations in Atomistic Simulation
Sam Holton
OSF Preprints 2024. DOI: 10.31219/osf.io/aq92k