SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome von 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.

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Molecular Simulation of ab Initio Protein Folding for a Millisecond Folder NTL9(1−39) von Voelz, Vincent A, Bowman, Gregory R, Beauchamp, Kyle, Pande, Vijay S

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A Maximum-Caliber Approach to Predicting Perturbed Folding Kinetics Due to Mutations von Wan, Hongbin, Zhou, Guangfeng, Voelz, Vincent A

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Atomistic Folding Simulations of the Five-Helix Bundle Protein λ6−85 von Bowman, Gregory R, Voelz, Vincent A, Pande, Vijay S

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Effects of Salinity and Temperature on the Flexibility and Function of a Polyextremophilic Enzyme von Laye, Victoria J, Solieva, Shahlo, Voelz, Vincent A, DasSarma, Shiladitya

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Slow Unfolded-State Structuring in Acyl-CoA Binding Protein Folding Revealed by Simulation and Experiment von Voelz, Vincent A, Jäger, Marcus, Yao, Shuhuai, Chen, Yujie, Zhu, Li, Waldauer, Steven A, Bowman, Gregory R, Friedrichs, Mark, Bakajin, Olgica, Lapidus, Lisa J, Weiss, Shimon, Pande, Vijay S

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Molecular Simulation of Conformational Pre-Organization in Cyclic RGD Peptides von Wakefield, Amanda E, Wuest, William M, Voelz, Vincent A

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

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Adaptive Markov state model estimation using short reseeding trajectories von Wan, Hongbin, Voelz, Vincent A.

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De novo structure prediction and experimental characterization of folded peptoid oligomers von Butterfoss, Glenn L., Yoo, Barney, Jaworski, Jonathan N., Chorny, Ilya, Dill, Ken A., Zuckermann, Ronald N., Bonneau, Richard, Kirshenbaum, Kent, Voelz, Vincent A.

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Improved Estimates of Folding Stabilities and Kinetics with Multiensemble Markov Models von Zhang, Si, Ge, Yunhui, Voelz, Vincent A.

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Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na+/K+-ATPase ion selectivity von Razavi, Asghar M., Delemotte, Lucie, Berlin, Joshua R., Carnevale, Vincenzo, Voelz, Vincent A.

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A Molecular Interpretation of 2D IR Protein Folding Experiments with Markov State Models von Baiz, Carlos R., Lin, Yu-Shan, Peng, Chunte Sam, Beauchamp, Kyle A., Voelz, Vincent A., Pande, Vijay S., Tokmakoff, Andrei

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Precisely tuneable energy transfer system using peptoid helix-based molecular scaffold von Kang, Boyeong, Yang, Woojin, Lee, Sebok, Mukherjee, Sudipto, Forstater, Jonathan, Kim, Hanna, Goh, Byoungsook, Kim, Tae-Young, Voelz, Vincent A., Pang, Yoonsoo, Seo, Jiwon

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Bridging Microscopic and Macroscopic Mechanisms of p53-MDM2 Binding with Kinetic Network Models von Zhou, Guangfeng, Pantelopulos, George A., Mukherjee, Sudipto, Voelz, Vincent A.

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Estimation of binding rates and affinities from multiensemble Markov models and ligand decoupling von Ge, Yunhui, Voelz, Vincent A.

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Reconciling Simulations and Experiments With BICePs: A Review von Voelz, Vincent A, Ge, Yunhui, Raddi, Robert M

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Peptoid conformational free energy landscapes from implicit-solvent molecular simulations in AMBER von Voelz, Vincent A., Dill, Ken A., Chorny, Ilya

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Unfolded-State Dynamics and Structure of Protein L Characterized by Simulation and Experiment von Voelz, Vincent A, Singh, Vijay R, Wedemeyer, William J, Lapidus, Lisa J, Pande, Vijay S

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Folding@home: Achievements from over 20 years of citizen science herald the exascale era von Voelz, Vincent A., Pande, Vijay S., Bowman, Gregory R.

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