Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science von Krylov, Anna, Windus, Theresa L., Barnes, Taylor, Marin-Rimoldi, Eliseo, Nash, Jessica A., Pritchard, Benjamin, Smith, Daniel G. A., Altarawy, Doaa, Saxe, Paul, Clementi, Cecilia, Crawford, T. Daniel, Harrison, Robert J., Jha, Shantenu, Pande, Vijay S., Head-Gordon, Teresa

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Computing Clinically Relevant Binding Free Energies of HIV‑1 Protease Inhibitors von Wright, David W, Hall, Benjamin A, Kenway, Owain A, Jha, Shantenu, Coveney, Peter V

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CoCo-MD: A Simple and Effective Method for the Enhanced Sampling of Conformational Space von Shkurti, Ardita, Styliari, Ioanna Danai, Balasubramanian, Vivek, Bethune, Iain, Pedebos, Conrado, Jha, Shantenu, Laughton, Charles A

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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection von Clyde, Austin, Liu, Xuefeng, Brettin, Thomas, Yoo, Hyunseung, Partin, Alexander, Babuji, Yadu, Blaiszik, Ben, Mohd-Yusof, Jamaludin, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Ramanathan, Arvind, Stevens, Rick

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Mechanism-centric regulatory network identifies NME2 and MYC programs as markers of Enzalutamide resistance in CRPC von Panja, Sukanya, Truica, Mihai Ioan, Yu, Christina Y., Saggurthi, Vamshi, Craige, Michael W., Whitehead, Katie, Tuiche, Mayra V., Al-Saadi, Aymen, Vyas, Riddhi, Ganesan, Shridar, Gohel, Suril, Coffman, Frederick, Parrott, James S., Quan, Songhua, Jha, Shantenu, Kim, Isaac, Schaeffer, Edward, Kothari, Vishal, Abdulkadir, Sarki A., Mitrofanova, Antonina

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High-throughput binding affinity calculations at extreme scales von Dakka, Jumana, Turilli, Matteo, Wright, David W, Zasada, Stefan J, Balasubramanian, Vivek, Wan, Shunzhou, Coveney, Peter V, Jha, Shantenu

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A new hourly dataset for photovoltaic energy production for the continental USA von Hu, Weiming, Cervone, Guido, Merzky, Andre, Turilli, Matteo, Jha, Shantenu

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Computational reproducibility of scientific workflows at extreme scales von Pouchard, Line, Baldwin, Sterling, Elsethagen, Todd, Jha, Shantenu, Raju, Bibi, Stephan, Eric, Tang, Li, Van Dam, Kerstin Kleese

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SAGA: A standardized access layer to heterogeneous Distributed Computing Infrastructure von Merzky, Andre, Weidner, Ole, Jha, Shantenu

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The impact of a ligand binding on strand migration in the SAM-I riboswitch von Huang, Wei, Kim, Joohyun, Jha, Shantenu, Aboul-ela, Fareed

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FAIR for AI: An interdisciplinary and international community building perspective von Huerta, E. A., Blaiszik, Ben, Brinson, L. Catherine, Bouchard, Kristofer E., Diaz, Daniel, Doglioni, Caterina, Duarte, Javier M., Emani, Murali, Foster, Ian, Fox, Geoffrey, Harris, Philip, Heinrich, Lukas, Jha, Shantenu, Katz, Daniel S., Kindratenko, Volodymyr, Kirkpatrick, Christine R., Lassila-Perini, Kati, Madduri, Ravi K., Neubauer, Mark S., Psomopoulos, Fotis E., Roy, Avik, Rübel, Oliver, Zhao, Zhizhen, Zhu, Ruike

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Pipelines for automating compliance-based elimination and extension (PACE2): a systematic framework for high-throughput biomolecular materials simulation workflows von Mushnoori, Srinivas C, Zang, Ethan, Banerjee, Akash, Hooten, Mason, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Dutt, Meenakshi

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A Comprehensive Perspective on Pilot-Job Systems von Turilli, Matteo, Santcroos, Mark, Jha, Shantenu

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Pathway-based analyses of gene expression profiles at low doses of ionizing radiation von Luo, Xihaier, Niyakan, Seyednami, Johnstone, Patrick, McCorkle, Sean, Park, Gilchan, López-Marrero, Vanessa, Yoo, Shinjae, Dougherty, Edward R, Qian, Xiaoning, Alexander, Francis J, Jha, Shantenu, Yoon, Byung-Jun

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Optimal decision-making in high-throughput virtual screening pipelines von Woo, Hyun-Myung, Qian, Xiaoning, Tan, Li, Jha, Shantenu, Alexander, Francis J, Dougherty, Edward R, Yoon, Byung-Jun

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Adaptive ensemble simulations of biomolecules von Kasson, Peter M, Jha, Shantenu

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Extensible and Scalable Adaptive Sampling on Supercomputers von Hruska, Eugen, Balasubramanian, Vivekanandan, Lee, Hyungro, Jha, Shantenu, Clementi, Cecilia

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Adaptive distributed replica–exchange simulations von Luckow, Andre, Jha, Shantenu, Kim, Joohyun, Merzky, Andre, Schnor, Bettina

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Design and Performance Characterization of RADICAL-Pilot on Leadership-Class Platforms von Merzky, Andre, Turilli, Matteo, Titov, Mikhail, Al-Saadi, Aymen, Jha, Shantenu

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Middleware Building Blocks for Workflow Systems von Turilli, Matteo, Balasubramanian, Vivek, Merzky, Andre, Paraskevakos, Ioannis, Jha, Shantenu

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