Paul Maragakis

According to our database, Paul Maragakis authored at least 5 papers between 2008 and 2023.

Collaborative distances:

• Dijkstra number of three.
• Erdős number of four.

2023

A Conserved Local Structural Motif Controls the Kinetics of PTP1B Catalysis.

Christine Y. Yeh, Jesus A. Izaguirre, Jack B. Greisman, Lindsay Willmore, Paul Maragakis, David E. Shaw

J. Chem. Inf. Model., July, 2023

Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.

Jack B. Greisman, Lindsay Willmore, Christine Y. Yeh, Fabrizio Giordanetto, Sahar Shahamadtar, Hunter M. Nisonoff, Paul Maragakis, David E. Shaw

J. Chem. Inf. Model., May, 2023

2020

A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery.

Paul Maragakis, Hunter M. Nisonoff, Brian Cole, David E. Shaw

J. Chem. Inf. Model., 2020

2009

Millisecond-scale molecular dynamics simulations on Anton.

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

Proceedings of the ACM/IEEE Conference on High Performance Computing, 2009

2008

A scalable parallel framework for analyzing terascale molecular dynamics simulation trajectories.

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

Proceedings of the ACM/IEEE Conference on High Performance Computing, 2008