Folding@home: achievements from over twenty years of citizen science herald the exascale era

por Voelz, Vincent A., Pande, Vijay S., Bowman, Gregory R.
Publicado 2023

Markov models of the apo-MDM2 lid region reveal diffuse yet two-state binding dynamics and receptor poses for computational docking

por Mukherjee, Sudipto, Pantelopulos, George A., Voelz, Vincent A.
Publicado 2016

Reconciling Simulations and Experiments With BICePs: A Review

por Voelz, Vincent A., Ge, Yunhui, Raddi, Robert M.
Publicado 2021

Predicting Peptide Structures in Native Proteins from Physical Simulations of Fragments

por Voelz, Vincent A., Shell, M. Scott, Dill, Ken A.
Publicado 2009

Probing the Nanosecond Dynamics of a Designed Three-Stranded Beta-Sheet with a Massively Parallel Molecular Dynamics Simulation

por Voelz, Vincent A., Luttmann, Edgar, Bowman, Gregory R., Pande, Vijay S.
Publicado 2009

Effects of Salinity and Temperature on the Flexibility and Function of a Polyextremophilic Enzyme

por Laye, Victoria J., Solieva, Shahlo, Voelz, Vincent A., DasSarma, Shiladitya
Publicado 2022

Probing antibody internal dynamics with fluorescence anisotropy and molecular dynamics simulations

por Kortkhonjia, Ekaterine, Brandman, Relly, Zhou, Joe Zhongxiang, Voelz, Vincent A., Chorny, Ilya, Kabakoff, Bruce, Patapoff, Thomas W., Dill, Ken A., Swartz, Trevor E.
Publicado 2013

Precisely tuneable energy transfer system using peptoid helix-based molecular scaffold

por Kang, Boyeong, Yang, Woojin, Lee, Sebok, Mukherjee, Sudipto, Forstater, Jonathan, Kim, Hanna, Goh, Byoungsook, Kim, Tae-Young, Voelz, Vincent A., Pang, Yoonsoo, Seo, Jiwon
Publicado 2017

Unprotected peptide macrocyclization and stapling via a fluorine-thiol displacement reaction

por Islam, Md Shafiqul, Junod, Samuel L., Zhang, Si, Buuh, Zakey Yusuf, Guan, Yifu, Zhao, Mi, Kaneria, Kishan H., Kafley, Parmila, Cohen, Carson, Maloney, Robert, Lyu, Zhigang, Voelz, Vincent A., Yang, Weidong, Wang, Rongsheng E.
Publicado 2022

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