Challenges and advances in atomistic simulations of potassium and sodium ion channel gating and permeation von DeMarco, Kevin R., Bekker, Slava, Vorobyov, Igor

Volltext

Selectivity filter modalities and rapid inactivation of the hERG1 channel von Miranda, Williams E., DeMarco, Kevin R., Guo, Jiqing, Duff, Henry J., Vorobyov, Igor, Clancy, Colleen E., Noskov, Sergei Yu

Volltext

Structural modeling of the hERG potassium channel and associated drug interactions von Maly, Jan, Emigh, Aiyana M, DeMarco, Kevin R, Furutani, Kazuharu, Sack, Jon T, Clancy, Colleen E, Vorobyov, Igor, Yarov-Yarovoy, Vladimir

Volltext

Molecular determinants of pro-arrhythmia proclivity of d- and l-sotalol via a multi-scale modeling pipeline von DeMarco, Kevin R., Yang, Pei-Chi, Singh, Vikrant, Furutani, Kazuharu, Dawson, John R.D., Jeng, Mao-Tsuen, Fettinger, James C., Bekker, Slava, Ngo, Van A., Noskov, Sergei Y., Yarov-Yarovoy, Vladimir, Sack, Jon T., Wulff, Heike, Clancy, Colleen E., Vorobyov, Igor

Volltext

Structural modeling of hERG channel-drug interactions using Rosetta von Emigh Cortez, Aiyana M, DeMarco, Kevin R, Furutani, Kazuharu, Bekker, Slava, Sack, Jon T, Wulff, Heike, Clancy, Colleen E, Vorobyov, Igor, Yarov-Yarovoy, Vladimir

Volltext

Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations von DeMarco, Kevin R, Bekker, Slava, Clancy, Colleen E, Noskov, Sergei Y, Vorobyov, Igor

Volltext

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

Volltext

Structural basis for antiarrhythmic drug interactions with the human cardiac sodium channel von Nguyen, Phuong T., DeMarco, Kevin R., Vorobyov, Igor, Clancy, Colleen E., Yarov-Yarovoy, Vladimir

Volltext

A Computational Pipeline to Predict Cardiotoxicity: From the Atom to the Rhythm von Yang, Pei-Chi, DeMarco, Kevin R., Aghasafari, Parya, Jeng, Mao-Tsuen, Dawson, John R.D., Bekker, Slava, Noskov, Sergei Y., Yarov-Yarovoy, Vladimir, Vorobyov, Igor, Clancy, Colleen E.

Volltext

Elucidation of a dynamic interplay between a beta-2 adrenergic receptor, its agonist, and stimulatory G protein von Han, Yanxiao, Dawson, John R D, DeMarco, Kevin R, Rouen, Kyle C, Bekker, Slava, Yarov-Yarovoy, Vladimir, Clancy, Colleen E, Xiang, Yang K, Vorobyov, Igor

Volltext

A multiscale predictive digital twin for neurocardiac modulation von Yang, Pei‐Chi, Rose, Adam, DeMarco, Kevin R., Dawson, John R. D., Han, Yanxiao, Jeng, Mao‐Tsuen, Harvey, Robert D., Santana, L. Fernando, Ripplinger, Crystal M., Vorobyov, Igor, Lewis, Timothy J., Clancy, Colleen E.

Volltext

A multiscale computational modelling approach predicts mechanisms of female sex risk in the setting of arousal‐induced arrhythmias von Yang, Pei‐Chi, Perissinotti, Laura L., López‐Redondo, Fernando, Wang, Yibo, DeMarco, Kevin R., Jeng, Mao‐Tsuen, Vorobyov, Igor, Harvey, Robert D., Kurokawa, Junko, Noskov, Sergei Y., Clancy, Colleen E.

Volltext

Atomistic Modeling of Neuro-cardiovascular Coupling Modulation von DeMarco, Kevin R., Dawson, John R.D., Bekker, Slava, Yarov-Yarovoy, Vladimir, Clancy, Colleen E., Vorobyov, Igor

Volltext

Predicting Arrhythmogenicity: Structural Modeling of Safe and Unsafe Herg Blockers von Emigh, Aiyana M., DeMarco, Kevin R., Furutani, Kazuharu, Sack, Jon T., Clancy, Colleen E., Vorobyov, Igor V., Yarov-Yarovoy, Vladimir

Volltext

Assessing State Dependent Beta-Adrenergic Receptor - Ligand Interactions for Multiscale Modeling von Dawson, John R.D., DeMarco, Kevin R., Yang, Pei-Chi, Bekker, Slava, Yarov-Yarovoy, Vladimir, Vorobyov, Igor V.

Volltext

Discovery and characterization of novel inhibitors of CTP synthase 1 (CTPS1) for the treatment of autoimmune and inflammatory disease von McElwee, Joshua J, Kaila, Neelu, Carreiro, Samantha, Kumar, Sheetal, Toms, Angela V, Phadke, Avinash, Jacques, Suzanne, Caravella, Justin A, Kreutter, Kevin, Campos, Sebastien, Verras, Andreas, Albanese, Steven K, Demarco, Kevin R, DiMattia, Michael A, Lynch, Eric, Kollman, Justin, Tummino, Peter

Volltext

SPARC: Atomistic Modeling of Autonomic Stimulation for a Multi‐Scale Neurocardiovascular Simulator von DeMarco, Kevin R., Dawson, John R. D., Bekker, Slava, Yarov-Yarovoy, Vladimir, Clancy, Colleen E., Vorobyov, Igor

Volltext

Multiscale modeling of sympathetic cardiovascular stimulation von Han, Yanxiao, Hernandez-Hernandez, Gonzalo, Yang, Pei-Chi, Dawson, John R.D., DeMarco, Kevin R., Rouen, Kyle C., Ngo, Khoa, Bekker, Slava, Yarov-Yarovoy, Vladimir, Clancy, Colleen E., Vorobyov, Igor V.

Volltext

Atomistic Simulation of Lipid Membrane Permeation for Cardiac Ion Channel Blockers von DeMarco, Kevin R., Bekker, Slava, Clancy, Colleen E., Noskov, Sergei Y., Vorobyov, Igor

Volltext

Structural Modeling of Local Anesthetic and Antiarrhythmic Drug Binding to the Human Cardiac Voltage Gated Sodium Channel von Nguyen, Phuong T., DeMarco, Kevin R., Vorobyov, Igor, Clancy, Colleen E., Yarov-Yarovoy, Vladimir

Volltext