Paul Maragakis

Publication Activity (10 Years)

Years Active: 2008-2023
Publications (10 Years): 4

Top Topics

Protein Folding

Pharmaceutical Industry

Weakly Supervised

Top Venues

J. Chem. Inf. Model.

Publications

Jack B. Greisman, Lindsay Willmore, Christine Y. Yeh, Fabrizio Giordanetto, Sahar Shahamadtar, Hunter M. Nisonoff, Paul Maragakis, David E. Shaw
Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J. Chem. Inf. Model. 63 (9) (2023)
Christine Y. Yeh, Jesus A. Izaguirre, Jack B. Greisman, Lindsay Willmore, Paul Maragakis, David E. Shaw
A Conserved Local Structural Motif Controls the Kinetics of PTP1B Catalysis. J. Chem. Inf. Model. 63 (13) (2023)
Paul Maragakis, Hunter M. Nisonoff, Brian Cole, David E. Shaw
A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery. J. Chem. Inf. Model. 60 (10) (2020)
Paul Maragakis, Hunter M. Nisonoff, Brian Cole, David E. Shaw
A deep-learning view of chemical space designed to facilitate drug discovery. CoRR (2020)
David E. Shaw, Ron O. Dror, John K. Salmon, J. P. Grossman, Kenneth M. Mackenzie, Joseph A. Bank, Cliff Young, Martin M. Deneroff, Brannon Batson, Kevin J. Bowers, Edmond Chow, Michael P. Eastwood, Doug Ierardi, John L. Klepeis, Jeffrey Kuskin, Richard H. Larson, Kresten Lindorff-Larsen, Paul Maragakis, Mark A. Moraes, Stefano Piana, Yibing Shan, Brian Towles
Millisecond-scale molecular dynamics simulations on Anton. SC (2009)
David E. Shaw, Ron O. Dror, John K. Salmon, J. P. Grossman, Kenneth M. Mackenzie, Joseph A. Bank, Cliff Young, Martin M. Deneroff, Brannon Batson, Kevin J. Bowers, Edmond Chow, Michael P. Eastwood, Doug Ierardi, John L. Klepeis, Jeffrey Kuskin, Richard H. Larson, Kresten Lindorff-Larsen, Paul Maragakis, Mark A. Moraes, Stefano Piana, Yibing Shan, Brian Towles
Millisecond-scale molecular dynamics simulations on Anton. SC (2009)
Tiankai Tu, Charles A. Rendleman, David W. Borhani, Ron O. Dror, Justin Gullingsrud, Morten Ø. Jensen, John L. Klepeis, Paul Maragakis, Patrick J. Miller, Kate A. Stafford, David E. Shaw
A scalable parallel framework for analyzing terascale molecular dynamics simulation trajectories. SC (2008)