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Algebraic Constructs for the Graphical and Computational Solution to Balancing Chemical Equations.. Comput. Chem., 22 (4): 295-308 (1998)Scalable molecular dynamics with NAMD on the IBM Blue Gene/L system., , , , , , , and . IBM J. Res. Dev., 52 (1-2): 177-188 (2008)Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations., , and . J. Comput. Phys., 225 (1): 1-5 (2007)AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics., , , , , , , , , and 19 other author(s). Int. J. High Perform. Comput. Appl., (2021)Bond strain and defects at interfaces in high-k gate stacks., and . Microelectron. Reliab., 45 (5-6): 770-778 (2005)Quantifying the impact of GPUs on performance and energy efficiency in HPC clusters., , , , , , , , and . Green Computing Conference, page 317-324. IEEE Computer Society, (2010)Scalable Molecular Dynamics with NAMD., , , , , , and . Parallel Science and Engineering Applications, CRC Press, (2013)The challenges of theory-software translation., , , , , , , , , and 1 other author(s). F1000Research, (2020)Accelerating molecular modeling applications with graphics processors., , , , , and . J. Comput. Chem., 28 (16): 2618-2640 (2007)Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action., , , , , , , , , and 24 other author(s). Int. J. High Perform. Comput. Appl., 36 (5-6): 603-623 (2022)