Mesoscale All-Atom Influenza Virus Simulations Suggest New Substrate Binding Mechanism von Durrant, Jacob D, Kochanek, Sarah E, Casalino, Lorenzo, Ieong, Pek U, Dommer, Abigail C, Amaro, Rommie E

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A demonstration of modularity, reuse, reproducibility, portability and scalability for modeling and simulation of cardiac electrophysiology using Kepler Workflows von Yang, Pei-Chi, Purawat, Shweta, Ieong, Pek U, Jeng, Mao-Tsuen, DeMarco, Kevin R, Vorobyov, Igor, McCulloch, Andrew D, Altintas, Ilkay, Amaro, Rommie E, Clancy, Colleen E

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A Computational Assay that Explores the Hemagglutinin/Neuraminidase Functional Balance Reveals the Neuraminidase Secondary Site as a Novel Anti-Influenza Target von Amaro, Rommie E, Ieong, Pek U, Huber, Gary, Dommer, Abigail, Steven, Alasdair C, Bush, Robin M, Durrant, Jacob D, Votapka, Lane W

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Dynamics and Molecular Mechanisms of p53 Transcriptional Activation von Offutt, Tavina L, Ieong, Pek U, Demir, Özlem, Amaro, Rommie E

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A Kepler Workflow Tool for Reproducible AMBER GPU Molecular Dynamics von Purawat, Shweta, Ieong, Pek U, Malmstrom, Robert D., Chan, Garrett J., Yeung, Alan K., Walker, Ross C., Altintas, Ilkay, Amaro, Rommie E.

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Progress towards Automated Kepler Scientific Workflows for Computer-aided Drug Discovery and Molecular Simulations von Ieong, Pek U., Sørensen, Jesper, Vemu, Prasantha L., Wong, Celia W., Demir, Özlem, Williams, Nadya P., Wang, Jianwu, Crawl, Daniel, Swift, Robert V., Malmstrom, Robert D., Altintas, Ilkay, Amaro, Rommie E.

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Full-length p53 tetramer bound to DNA and its quaternary dynamics von Demir, Ö, Ieong, P U, Amaro, R E

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