Simulation of spontaneous G protein activation reveals a new intermediate driving GDP unbinding

por Sun, Xianqiang, Singh, Sukrit, Blumer, Kendall J, Bowman, Gregory R
Publicado 2018

Structural Conservation and Functional Diversity of the Poxvirus Immune Evasion (PIE) Domain Superfamily

por Nelson, Christopher A., Epperson, Megan L., Singh, Sukrit, Elliott, Jabari I., Fremont, Daved H.
Publicado 2015

SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential

por Vithani, Neha, Ward, Michael D., Zimmerman, Maxwell I., Novak, Borna, Borowsky, Jonathan H., Singh, Sukrit, Bowman, Gregory R.
Publicado 2020

SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential

por Vithani, Neha, Ward, Michael D., Zimmerman, Maxwell I., Novak, Borna, Borowsky, Jonathan H., Singh, Sukrit, Bowman, Gregory R.
Publicado 2021

Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex

por Zhang, Ivy, Rufa, Dominic A., Pulido, Iván, Henry, Michael M., Rosen, Laura E., Hauser, Kevin, Singh, Sukrit, Chodera, John D.
Publicado 2023

Opening of a cryptic pocket in β-lactamase increases penicillinase activity

por Knoverek, Catherine R., Mallimadugula, Upasana L., Singh, Sukrit, Rennella, Enrico, Frederick, Thomas E., Yuwen, Tairan, Raavicharla, Shreya, Kay, Lewis E., Bowman, Gregory R.
Publicado 2021

A cryptic pocket in Ebola VP35 allosterically controls RNA binding

por 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.
Publicado 2022

The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA

por Cubuk, Jasmine, Alston, Jhullian J., Incicco, J. Jeremías, Singh, Sukrit, Stuchell-Brereton, Melissa D., Ward, Michael D., Zimmerman, Maxwell I., Vithani, Neha, Griffith, Daniel, Wagoner, Jason A., Bowman, Gregory R., Hall, Kathleen B., Soranno, Andrea, Holehouse, Alex S.
Publicado 2021

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

por 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.
Publicado 2020

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

por 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.
Publicado 2021

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

por Nigam, AkshatKumar, Hurley, Matthew F. D., Li, Fengling, Konkoǐová, Eva, Klíma, Martin, Trylčová, Jana, Pollice, Robert, Çinaroǧlu, Süleyman Selim, Levin-Konigsberg, Roni, Handjaya, Jasemine, Schapira, Matthieu, Chau, Irene, Perveen, Sumera, Ng, Ho-Leung, Ümit Kaniskan, H., Han, Yulin, Singh, Sukrit, Gorgulla, Christoph, Kundaje, Anshul, Jin, Jian, Voelz, Vincent A., Weber, Jan, Nencka, Radim, Boura, Evzen, Vedadi, Masoud, Aspuru-Guzik, Alán
Publicado 2023