SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome von Zimmerman, Maxwell I., Porter, Justin R., Ward, Michael D., Singh, Sukrit, Vithani, Neha, Meller, Artur, Mallimadugula, Upasana L., Kuhn, Catherine E., Borowsky, Jonathan H., Wiewiora, Rafal P., Hurley, Matthew F. D., Harbison, Aoife M., Fogarty, Carl A., Coffland, Joseph E., Fadda, Elisa, Voelz, Vincent A., Chodera, John D., Bowman, Gregory R.

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A cryptic pocket in Ebola VP35 allosterically controls RNA binding von Cruz, Matthew A., Frederick, Thomas E., Mallimadugula, Upasana L., Singh, Sukrit, Vithani, Neha, Zimmerman, Maxwell I., Porter, Justin R., Moeder, Katelyn E., Amarasinghe, Gaya K., Bowman, Gregory R.

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Electron Cryo-microscopy Structure of Ebola Virus Nucleoprotein Reveals a Mechanism for Nucleocapsid-like Assembly von Su, Zhaoming, Wu, Chao, Shi, Liuqing, Luthra, Priya, Pintilie, Grigore D., Johnson, Britney, Porter, Justin R., Ge, Peng, Chen, Muyuan, Liu, Gai, Frederick, Thomas E., Binning, Jennifer M., Bowman, Gregory R., Zhou, Z. Hong, Basler, Christopher F., Gross, Michael L., Leung, Daisy W., Chiu, Wah, Amarasinghe, Gaya K.

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Conformational distributions of isolated myosin motor domains encode their mechanochemical properties von Porter, Justin R, Meller, Artur, Zimmerman, Maxwell I, Greenberg, Michael J, Bowman, Gregory R

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Computational Design of High-Affinity Epitope Scaffolds by Backbone Grafting of a Linear Epitope von Azoitei, Mihai L., Ban, Yih-En Andrew, Julien, Jean-Philippe, Bryson, Steve, Schroeter, Alexandria, Kalyuzhniy, Oleksandr, Porter, Justin R., Adachi, Yumiko, Baker, David, Pai, Emil F., Schief, William R.

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A Framework to Simplify Combined Sampling Strategies in Rosetta von Porter, Justin R, Weitzner, Brian D, Lange, Oliver F

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Choice of Adaptive Sampling Strategy Impacts State Discovery, Transition Probabilities, and the Apparent Mechanism of Conformational Changes von Zimmerman, Maxwell I, Porter, Justin R, Sun, Xianqiang, Silva, Roseane R, Bowman, Gregory R

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Human PLCG2 haploinsufficiency results in a novel natural killer cell immunodeficiency von Alinger, Joshua B, Mace, Emily M, Porter, Justin R, Mah-Som, Annelise Y, Daugherty, Allyssa L, Li, Stephanie, Throm, Allison A, Pingel, Jeanette T, Saucier, Nermina, Yao, Albert, Chinn, Ivan K, Lupski, James R, Ehlayel, Mohammad, Keller, Michael, Bowman, Greg R, Cooper, Megan A, Orange, Jordan S, French, Anthony R

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Cooperative Changes in Solvent Exposure Identify Cryptic Pockets, Switches, and Allosteric Coupling von Porter, Justin R., Moeder, Katelyn E., Sibbald, Carrie A., Zimmerman, Maxwell I., Hart, Kathryn M., Greenberg, Michael J., Bowman, Gregory R.

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Antagonism between substitutions in β-lactamase explains a path not taken in the evolution of bacterial drug resistance von Brown, Cameron A., Hu, Liya, Sun, Zhizeng, Patel, Meha P., Singh, Sukrit, Porter, Justin R., Sankaran, Banumathi, Prasad, B. V. Venkataram, Bowman, Gregory R., Palzkill, Timothy

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Naturally Occurring Genetic Variants in the Oxytocin Receptor Alter Receptor Signaling Profiles von Malik, Manasi, Ward, Michael D, Fang, Yingye, Porter, Justin R, Zimmerman, Maxwell I, Koelblen, Thomas, Roh, Michelle, Frolova, Antonina I, Burris, Thomas P, Bowman, Gregory R, Imoukhuede, Princess I, England, Sarah K

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Extending RosettaDock with water, sugar, and pH for prediction of complex structures and affinities for CAPRI rounds 20-27 von Kilambi, Krishna Praneeth, Pacella, Michael S., Xu, Jianqing, Labonte, Jason W., Porter, Justin R., Muthu, Pravin, Drew, Kevin, Kuroda, Daisuke, Schueler-Furman, Ora, Bonneau, Richard, Gray, Jeffrey J.

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Leveraging Cooperativity for Pocket Detection von Porter, Justin R., Bowman, Gregory R., Moeder, Katelyn E.

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Are Cryptic Pockets in β-lactamases Functional? von Knoverek, Catherine R., Raavicharla, Shreya, Porter, Justin R., Mallimadugula, Upasana L., Wood, Emily, Bowman, Gregory R.

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Myosin Motors’ Kinetic Diversity is Encoded by the Conformational Dynamics of the Motor Domain von Porter, Justin R., Meller, Artur, Zimmerman, Maxwell I., Greenberg, Michael J., Bowman, Gregory

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Human PLCG2 Haploinsufficiency Results in a Novel NK Cell Immunodeficiency von Alinger, Joshua B., Mace, Emily M., Porter, Justin. R., Mah-Som, Annelise Y., Daugherty, Allyssa L., Li, Stephanie, Throm, Allison A., Pingel, Jeanette T., Saucier, Nermina, Yao, Albert, Chinn, Ivan K., Lupski, James R., Ehlayel, Mohammad, Keller, Michael, Bowman, Greg R., Cooper, Megan A., Orange, Jordan S., French, Anthony R.

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Antagonism between substitutions in β-lactamase explains a path not taken in the evolution of bacterial drug resistance von Brown, Cameron A., Hu, Liya, Sun, Zhizeng, Patel, Meha P., Singh, Sukrit, Porter, Justin R., Sankaran, Banumathi, Prasad, B. V. Venkataram, Bowman, Gregory R., Palzkill, Timothy

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Access to Cα Backbone Dynamics of Biological Solids by 13 C T 1 Relaxation and Molecular Dynamics Simulation von Asami, Sam, Porter, Justin R., Lange, Oliver F., Reif, Bernd

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SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome von Zimmerman, Maxwell I., Porter, Justin R., Ward, Michael D., Singh, Sukrit, Vithani, Neha, Meller, Artur, Mallimadugula, Upasana L., Kuhn, Catherine E., Borowsky, Jonathan H., Wiewiora, Rafal P., Hurley, Matthew F. D., Harbison, Aoife M, Fogarty, Carl A, Coffland, Joseph E., Fadda, Elisa, Voelz, Vincent A., Chodera, John D., Bowman, Gregory R.

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Cooperative changes in solvent exposure identify cryptic pockets, conformational switches and allosteric coupling von Porter, Justin R., Moeder, Katelyn E., Sibbald, Carrie A., Zimmerman, Maxwell I., Hart, Kathryn M., Greenberg, Michael J., Bowman, Gregory R.

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