Ancestral reconstruction reveals mechanisms of ERK regulatory evolution

por Sang, Dajun, Pinglay, Sudarshan, Wiewiora, Rafal P, Selvan, Myvizhi E, Lou, Hua Jane, Chodera, John D, Turk, Benjamin E, Gümüş, Zeynep H, Holt, Liam J
Publicado 2019

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

por Eastman, Peter, Swails, Jason, Chodera, John D., McGibbon, Robert T., Zhao, Yutong, Beauchamp, Kyle A., Wang, Lee-Ping, Simmonett, Andrew C., Harrigan, Matthew P., Stern, Chaya D., Wiewiora, Rafal P., Brooks, Bernard R., Pande, Vijay S.
Publicado 2017

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

The dynamic conformational landscape of the protein methyltransferase SETD8

por Chen, Shi, Wiewiora, Rafal P, Meng, Fanwang, Babault, Nicolas, Ma, Anqi, Yu, Wenyu, Qian, Kun, Hu, Hao, Zou, Hua, Wang, Junyi, Fan, Shijie, Blum, Gil, Pittella-Silva, Fabio, Beauchamp, Kyle A, Tempel, Wolfram, Jiang, Hualiang, Chen, Kaixian, Skene, Robert J, Zheng, Yujun George, Brown, Peter J, Jin, Jian, Luo, Cheng, Chodera, John D, Luo, Minkui
Publicado 2019