Daniel J. Evans, Remy A. Yovanno, Sanim Rahman, David W. Cao, Morgan Q. Beckett, Milan H. Patel, Afif F. Bandak, Albert Y. Lau, "Finding Druggable Sites in Proteins Using TACTICS," Journal of Chemical Information and Modeling (June 2021), vol. 61, no. 6, ACS Publications, pp. 2897-2910, . doi: 10.1021/acs.jcim.1c00204

Parisa Hosseinzadeh, Paris R. Watson, Timothy W. Craven, Xinting Li, Stephen Rettie, Fatima Pardo-Avila, Asim K. Bera, Vikram Khipple Mulligan, Peilong Lu, Alexander S. Ford, Brian D. Weitzner, Lance J. Stewart, Adam P. Moyer, Maddalena Di Piazza, Joshua G. Whalen, Per Jr. Greisen, David W. Christianson, David Baker , "Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites," Nature Communications (June 2021), vol. 12, Springer Nature, pp. 3384, . doi: 10.1038/s41467-021-23609-8

Timothy Leong, Chandhana Voleti, Zhangli Peng, "Coarse-Grained Modeling of Coronavirus Spike Proteins and ACE2 Receptors," Frontiers in Physics (June 2021), Frontier Media. doi: 10.3389/fphy.2021.680983

Ludovic Chopineau, Adrien Denoeud, Adrien Leblanc, Elkana Porat, Philippe Martin, Henri Vincenti & Fabien Quéré , "Spatio-temporal characterization of attosecond pulses from plasma mirrors," Nature Physics (June 2021), no. 17, Nature Physics. doi: 10.1038/s41567-021-01253-9

Maria Carolina Muniz, Thomas E. Gartner III, Marc Riera, Christopher Knight, Shuwen Yue, Francesco Paesani, and Athanassios Z. Panagiotopoulos, "Vapor–liquid equilibrium of water with the MB-pol many-body potential," The Journal of Chemical Physics (June 2021), vol. 154, no. 21, AIP Publishing. doi: 10.1063/5.0050068

Ali Javadi, Tariq Jamil, Ebrahim Abouzari-Lotf, Mark D. Soucek, Hendrik Heinz, "Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers," ACS Sustainable Chemistry & Engineering (May 2021), vol. 9, no. 25, ACS Publications, pp. 8354-8371, . doi: 10.1021/acssuschemeng.0c08566

Johan Larsson, "Simple Inflow Sponge for Faster Turbulent Boundary-Layer Development," AIAAJ Aeronautics/Astronautics (May 2021), American Institute of Aeronautics and Astronautics, Inc. doi: 10.2514/1.J060721

Wissam A. Saidi,Waseem Shadid,Götz Veser, "Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis," The Journal of Physical Chemistry Letters (May 2021), vol. 12, no. 21, ACS Publications, pp. 5185-5192, . doi: 10.1021/acs.jpclett.1c01242

Vladimir Gligorijević, P. Douglas Renfrew, Tomasz Kosciolek, Julia Koehler Leman, Daniel Berenberg, Tommi Vatanen, Chris Chandler, Bryn C. Taylor, Ian M. Fisk, Hera Vlamakis, Ramnik J. Xavier, Rob Knight, Kyunghyun Cho, Richard Bonneau, "Structure-based protein function prediction using graph convolutional networks," Nature Communications (May 2021), no. 12, Springer Nature, pp. 3168, . doi: 10.1038/s41467-021-23303-9

J.R. Peterson,S. Glenzer,F. Fiuza, "Magnetic Field Amplification by a Nonlinear Electron Streaming Instability," Physical Review Letters (May 2021), vol. 126, no. 21, APS. doi: 10.1103/physrevlett.126.215101

Aravind Krishnamoorthy, Ken-ichi Nomura, Nitish Baradwaj, Kohei Shimamura, Pankaj Rajak, Ankit Mishra, Shogo Fukushima, Fuyuki Shimojo, Rajiv Kalia, Aiichiro Nakano, Priya Vashishta, "Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics," Physical Review Letters (May 2021), no. 126, APS, pp. 216403, . doi: 10.1103/PhysRevLett.126.216403

Mateusz Wilamowski, Darren A. Sherrell, George Minasov, Youngchang Kim, Ludmilla Shuvalova, Alex Lavens, Ryan Chard, Natalia Maltseva, Robert Jedrzejczak, Monica Rosas-Lemus, Nickolaus Saint, Ian T. Foster, Karolina Michalska, Karla J. F. Satchell, Andrzej Joachimiak, "2′-O methylation of RNA cap in SARS-CoV-2 captured by serial crystallography," PNAS - Proceedings of the National Academy of Sciences of the United States of America (May 2021), vol. 118, no. 21, National Academy of Science. doi: 10.1073/pnas.2100170118

Andrea Valassi, Efe Yazgan, Josh McFayden, Simone Amoroso, Joshua Bendavid, Andy Buckley, Matteo Cacciari, Taylor Childers, Vitaliano Ciulli, Rikkert Frederix, Stefano Frixione, Francesco Giuli, Alexander Grohsjean, Christian Gütschow, Stefan Höche, Walter Hopkins, Philip Ilten, Dmitri Konstantinov, Frank Krauss, Qiang Li, Leif Lönnblad, Fabio Maltoni, Michelangelo Mangano, Zach Marshall, Olivier Mattelaer, Javier Fernandez Menendez, Stephen Mrenna, Servesh Muralidharan, Simon Plätzer, Stefan Prestel, Stefan Roiser, Marek Schönherr, Holger Schulz, Markus Schulz, Elizabeth Sexton‑Kennedy, Frank Siegert, Andrzej Siódmok, Graeme A. Stewart , "Challenges in Monte Carlo Event Generator Software for High-Luminosity LHC," Computing and Software for Big Science (May 2021), Springer. doi: 10.1007/s41781-021-00055-1

Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, Lubos Mitas, "Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases," Physical Review B (May 2021), vol. 103, APS, pp. 205206, . doi: 10.1103/PhysRevB.103.205206

Tim Shaffer; Zhuozhao Li; Ben Tovar; Yadu Babuji; TJ Dasso; Zoe Surma; Kyle Chard; Ian Foster; Douglas Thain, "Lightweight Function Monitors for Fine-Grained Management in Large Scale Python Applications," 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) (May 2021), IEEE, pp. INSPEC Accession Number: , . doi: 10.1109/IPDPS49936.2021.00088

Alexander Partin, Thomas Brettin, Yvonne A Evrard, Yitan Zhu, Hyunseung Yoo, Fangfang Xia, Songhao Jiang, Austin Clyde, Maulik Shukla, Michael Fonstein, James H Doroshow, Rick L Stevens , "Learning curves for drug response prediction in cancer cell lines," PubMed (May 2021), National Library of Medicine. doi: 10.1186/s12859-021-04163-y

Jin-Ke Bao, Daniel E. Bugaris, Huihuo Zheng, Duck Young Chung, Mercouri G. Kanatzidis, "A Noncentrosymmetric Polymorph of LuRuGe," Inorganic Chemistry (May 2021), vol. 60, no. 11, ACS Publications, pp. 7827-7833, . doi: 10.1021/acs.inorgchem.1c00320

Srinivasan Ramesh; Allen D. Malony; Philip Carns; Robert B. Ross; Matthieu Dorier; Jerome Soumagne; Shane Snyder, "SYMBIOSYS: A Methodology for Performance Analysis of Composable HPC Data Services," 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) (May 2021), Portland, OR, IEEE, pp. Accession Number: 2089471, . doi: 10.1109/IPDPS49936.2021.00013

Yuping Fan; Zhiling Lan; Taylor Childers; Paul Rich; William Allcock; Michael E. Papka, "Deep Reinforcement Agent for Scheduling in HPC," 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) (May 2021), Portland, OR, IEEE Xplore. doi: 10.1109/IPDPS49936.2021.00090

Hariharan Devarajan; Huihuo Zheng; Anthony Kougkas; Xian-He Sun; Venkatram Vishwanath, "DLIO: A Data-Centric Benchmark for Scientific Deep Learning Applications," 2021 IEEE/ACM 21st International Symposium on Cluster, Cloud and Internet Computing (CCGrid) (May 2021), Melbourne, Australia, IEEE, pp. INSPEC Accession Number: , . doi: 10.1109/CCGrid51090.2021.00018