Emerging Computational Methods for the Rational Discovery of Allosteric Drugs von Wagner, Jeffrey R, Lee, Christopher T, Durrant, Jacob D, Malmstrom, Robert D, Feher, Victoria A, Amaro, Rommie E

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Allostery through the computational microscope: cAMP activation of a canonical signalling domain von Malmstrom, Robert D., Kornev, Alexandr P., Taylor, Susan S., Amaro, Rommie E.

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Application of Molecular-Dynamics Based Markov State Models to Functional Proteins von Malmstrom, Robert D, Lee, Christopher T, Van Wart, Adam T, Amaro, Rommie E

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Capturing Invisible Motions in the Transition from Ground to Rare Excited States of T4 Lysozyme L99A von Schiffer, Jamie M., Feher, Victoria A., Malmstrom, Robert D., Sida, Roxana, Amaro, Rommie E.

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OCRE Domains of Splicing Factors RBM5 and RBM10: Tyrosine Ring‐Flip Frequencies Determined by Integrated Use of 1H NMR Spectroscopy and Molecular Dynamics Simulations von Martin, Bryan T., Malmstrom, Robert D., Amaro, Rommie E., Wüthrich, Kurt

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OCRE Domains of Splicing Factors RBM5 and RBM10: Tyrosine Ring-Flip Frequencies Determined by Integrated Use of 1 H NMR Spectroscopy and Molecular Dynamics Simulations von Martin, Bryan T, Malmstrom, Robert D, Amaro, Rommie E, Wüthrich, Kurt

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Molecular Simulations Reveal an Unresolved Conformation of the Type IA Protein Kinase A Regulatory Subunit and Suggest Its Role in the cAMP Regulatory Mechanism von Hirakis, Sophia P, Malmstrom, Robert D, Amaro, Rommie E

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Structure-based discovery of dengue virus protease inhibitors von Tomlinson, Suzanne M., Malmstrom, Robert D., Russo, Andrew, Mueller, Niklaus, Pang, Yuan-Ping, Watowich, Stanley J.

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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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Model of the Ankyrin and SOCS Box Protein, ASB9, E3 Ligase Reveals a Mechanism for Dynamic Ubiquitin Transfer von Schiffer, Jamie M., Malmstrom, Robert D., Parnell, Jonathan, Ramirez-Sarmiento, Cesar, Reyes, Javiera, Amaro, Rommie E., Komives, Elizabeth A.

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Using Free Energy of Binding Calculations To Improve the Accuracy of Virtual Screening Predictions von Malmstrom, Robert D, Watowich, Stanley J

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Electrostatic Interactions as Mediators in the Allosteric Activation of Protein Kinase A RIα von P. Barros, Emília, Malmstrom, Robert D, Nourbakhsh, Kimya, Del Rio, Jason C, Kornev, Alexandr P, Taylor, Susan S, Amaro, Rommie E

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Therapeutic options in docetaxel-refractory metastatic castration-resistant prostate cancer: a cost-effectiveness analysis von Zhong, Lixian, Pon, Vickie, Srinivas, Sandy, Nguyen, Nicole, Frear, Meghan, Kwon, Sherry, Gong, Cynthia, Malmstrom, Robert, Wilson, Leslie

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Bridging scales through multiscale modeling: a case study on protein kinase A von Boras, Britton W, Hirakis, Sophia P, Votapka, Lane W, Malmstrom, Robert D, Amaro, Rommie E, McCulloch, Andrew D

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Determinants of Treatment Eligibility in Veterans With Hepatitis C Viral Infection von Taylor, Janice, PharmD, BCPS, Carr-Lopez, Sian, PharmD, Robinson, Amy, PharmD, Malmstrom, Robert, PharmD, Duncan, Karsten, PharmD, Maniar, Archana, MD, Re, A.C. Del, PhD, Carmichael, Jannet M., PharmD, BCPS, FCCP, FAPhA

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Structural basis for substrate specificity of alphavirus nsP2 proteases von Russo, Andrew T., Malmstrom, Robert D., White, Mark A., Watowich, Stanley J.

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Comparative efficacy of ezetimibe/simvastatin, rosuvastatin, and atorvastatin in uncontrolled hyperlipidemia patients von Furman, Amy, Meier, Joy L, Malmstrom, Robert A, Lopez, Julio R, Schaefer, Saul

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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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Molecular simulations reveal an unresolved conformation of the Type-IA Protein Kinase A regulatory subunit and suggests its role in the cAMP regulatory mechanism von Hirakis, Sophia P., Malmstrom, Robert D., Amaro, Rommie E.

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Barriers and facilitators to implementing medications for opioid use disorder and naloxone distribution in Veterans Affairs emergency departments von Sasson, Comilla, Dieujuste, Nathalie, Klocko, Robert, Basrai, Zahir, Celedon, Manuel, Hsiao, Jonie, Himstreet, Julianne, Hoffman, Jonathan, Pfaff, Cassidy, Malmstrom, Robert, Smith, Jason, Holstein, Ariel, Johnson‐Koenke, Rachel

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