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Anda Trifan, Defne Gorgun, Michael Salim, Zongyi Li, Alexander Brace, Maxim Zvyagin, Heng Ma, Austin Clyde, David Clark, David J Hardy, Tom Burnley, Lei Huang, John McCalpin, Murali Emani, Hyenseung Yoo, Junqi Yin, Aristeidis Tsaris, Vishal Subbiah, Tanveer Raza, Jessica Liu, Noah Trebesch, Geoffrey Wells, Venkatesh Mysore, Thomas Gibbs, James Phillips, S Chakra Chennubhotla, Ian Foster, Rick Stevens, Anima Anandkumar, Venkatram Vishwanath, John E Stone, Emad Tajkhorshid, Sarah A Harris, Arvind Ramanathan

2022	Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action The International Journal of High Performance Computing Applications Anda Trifan, Defne Gorgun, Michael Salim, Zongyi Li, Alexander Brace, Maxim Zvyagin, Heng Ma, Austin Clyde, David Clark, David J Hardy, Tom Burnley, Lei Huang, John McCalpin, Murali Emani, Hyenseung Yoo, Junqi Yin, Aristeidis Tsaris, Vishal Subbiah, Tanveer Raza, Jessica Liu, Noah Trebesch, Geoffrey Wells, Venkatesh Mysore, Thomas Gibbs, James Phillips, S Chakra Chennubhotla, Ian Foster, Rick Stevens, Anima Anandkumar, Venkatram Vishwanath, John E Stone, Emad Tajkhorshid, Sarah A Harris, Arvind Ramanathan
2021	Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel The Journal of Chemical Physics Sergio Pérez-Conesa, Eric G. Keeler, Dongyu Zhang, Lucie Delemotte, Ann E. McDermott
2021	Exploring the quality of protein structural models from a Bayesian perspective Journal of Computational Chemistry Agustina Arroyuelo, Jorge A. Vila, Osvaldo A. Martin
2019	Bayesian-Maximum-Entropy Reweighting of IDP Ensembles Based on NMR Chemical Shifts Entropy Ramon Crehuet, Pedro J. Buigues, Xavier Salvatella, Kresten Lindorff-Larsen
2019	The maximum occupancy condition for the localized property-optimized orbitals Physical Chemistry Chemical Physics Tymofii Yu. Nikolaienko
2017	Unraveling the meaning of chemical shifts in protein NMR Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics Mark V. Berjanskii, David S. Wishart
2017	Protein structure refinement using a quantum mechanics-based chemical shielding predictor Chemical Science Lars A. Bratholm, Jan H. Jensen
2015	ProCS15: a DFT-based chemical shift predictor for backbone and Cβatoms in proteins PeerJ Anders S. Larsen, Lars A. Bratholm, Anders S. Christensen, Maher Channir, Jan H. Jensen
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