HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations von Anderson, Joshua A., Glaser, Jens, Glotzer, Sharon C.

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Strong scaling of general-purpose molecular dynamics simulations on GPUs von Glaser, Jens, Nguyen, Trung Dac, Anderson, Joshua A., Lui, Pak, Spiga, Filippo, Millan, Jaime A., Morse, David C., Glotzer, Sharon C.

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Universal Phenomenology of Symmetric Diblock Copolymers near the Order–Disorder Transition von Medapuram, Pavani, Glaser, Jens, Morse, David C

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Using depletion to control colloidal crystal assemblies of hard cuboctahedra von Karas, Andrew S, Glaser, Jens, Glotzer, Sharon C

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Adaptive language model training for molecular design von Blanchard, Andrew E., Bhowmik, Debsindhu, Fox, Zachary, Gounley, John, Glaser, Jens, Akpa, Belinda S., Irle, Stephan

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Glass Transition and Rheological Redundancy in F-Actin Solutions von Semmrich, Christine, Storz, Tobias, Glaser, Jens, Merkel, Rudolf, Bausch, Andreas R., Kroy, Klaus

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SARS-CoV2 billion-compound docking von Rogers, David M., Agarwal, Rupesh, Vermaas, Josh V., Smith, Micholas Dean, Rajeshwar, Rajitha T., Cooper, Connor, Sedova, Ada, Boehm, Swen, Baker, Matthew, Glaser, Jens, Smith, Jeremy C.

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The role of complementary shape in protein dimerization von Gao, Fengyi, Glaser, Jens, Glotzer, Sharon C.

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The glassy wormlike chain von Kroy, Klaus, Glaser, Jens

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tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking von Hsu, Darren J., Davidson, Russell B., Sedova, Ada, Glaser, Jens

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The role of complementary shape in protein dimerization von Gao, Fengyi, Glaser, Jens, Glotzer, Sharon C

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Pressure in rigid body molecular dynamics von Glaser, Jens, Zha, Xun, Anderson, Joshua A., Glotzer, Sharon C., Travesset, Alex

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Universality of block copolymer melts von Glaser, Jens, Medapuram, Pavani, Beardsley, Thomas M, Matsen, Mark W, Morse, David C

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Collective and Single-Chain Correlations in Disordered Melts of Symmetric Diblock Copolymers: Quantitative Comparison of Simulations and Theory von Glaser, Jens, Qin, Jian, Medapuram, Pavani, Morse, David C

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Automating Genetic Algorithm Mutations for Molecules Using a Masked Language Model von Blanchard, Andrew E., Shekar, Mayanka Chandra, Gao, Shang, Gounley, John, Lyngaas, Isaac, Glaser, Jens, Bhowmik, Debsindhu

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High-Yielding Rotaxane Synthesis with an Anion Template von Hübner, Gosia M., Gläser, Jens, Seel, Christian, Vögtle, Fritz

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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 von Acharya, A, Agarwal, R, Baker, M. B, Baudry, J, Bhowmik, D, Boehm, S, Byler, K. G, Chen, S. Y, Coates, L, Cooper, C. J, Demerdash, O, Daidone, I, Eblen, J. D, Ellingson, S, Forli, S, Glaser, J, Gumbart, J. C, Gunnels, J, Hernandez, O, Irle, S, Kneller, D. W, Kovalevsky, A, Larkin, J, Lawrence, T. J, LeGrand, S, Liu, S.-H, Mitchell, J.C, Park, G, Parks, J.M, Pavlova, A, Petridis, L, Poole, D, Pouchard, L, Ramanathan, A, Rogers, D. M, Santos-Martins, D, Scheinberg, A, Sedova, A, Shen, Y, Smith, J. C, Smith, M. D, Soto, C, Tsaris, A, Thavappiragasam, M, Tillack, A. F, Vermaas, J. V, Vuong, V. Q, Yin, J, Yoo, S, Zahran, M, Zanetti-Polzi, L

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Supercharging enables organized assembly of synthetic biomolecules von Simon, Anna J., Zhou, Yi, Ramasubramani, Vyas, Glaser, Jens, Pothukuchy, Arti, Gollihar, Jimmy, Gerberich, Jillian C., Leggere, Janelle C., Morrow, Barrett R., Jung, Cheulhee, Glotzer, Sharon C., Taylor, David W., Ellington, Andrew D.

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Unified memory in HOOMD-blue improves node-level strong scaling von Glaser, Jens, Schwendeman, Peter S., Anderson, Joshua A., Glotzer, Sharon C.

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Language models for the prediction of SARS-CoV-2 inhibitors von Blanchard, Andrew E, Gounley, John, Bhowmik, Debsindhu, Chandra Shekar, Mayanka, Lyngaas, Isaac, Gao, Shang, Yin, Junqi, Tsaris, Aristeidis, Wang, Feiyi, Glaser, Jens

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