Shaw, David E.

Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., et al. (2004) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 10,057

How fast-folding proteins fold

Lindorff-Larsen, K., Piana, S., Dror, R. O., & Shaw, D. E. (2011) · Science

Protein Structure and DynamicsRNA and protein synthesis mechanisms

Cited by 1,980

Atomic-level characterization of the structural dynamics of proteins

Shaw, D. E., Maragakis, P., Lindorff-Larsen, K., Piana, S., Dror, R. O., Eastwood, M. P., Bank, J. A., Jumper, J. M., Salmon, J. K., Shan, Y., et al. (2010) · Science

Protein Structure and DynamicsRNA and protein synthesis mechanisms

Cited by 1,923

How Does a Drug Molecule Find Its Target Binding Site?

Shan, Y., Kim, E. T., Eastwood, M. P., Dror, R. O., Seeliger, M. A., & Shaw, D. E. (2011) · Journal of the American Chemical Society

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 614

Millisecond-scale molecular dynamics simulations on Anton

Shaw, D. E., Dror, R. O., Salmon, J. K., Grossman, J. P., Mackenzie, K. M., Bank, J. A., Young, C., Deneroff, M. M., Batson, B., Bowers, K. J., et al. (2009) · Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis

Parallel Computing and Optimization TechniquesProtein Structure and Dynamics

Cited by 382

Structural analysis of the catalytically inactive kinase domain of the human EGF receptor 3

Jura, N., Shan, Y., Cao, X., Shaw, D. E., & Kuriyan, J. (2009) · Proceedings of the National Academy of Sciences

HER2/EGFR in Cancer ResearchProtein Kinase Regulation and GTPase Signaling

Cited by 338

The future of molecular dynamics simulations in drug discovery

Borhani, D. W., & Shaw, D. E. (2012) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 313

Parallel random numbers: as easy as 1, 2, 3

Salmon, J. K., Moraes, M. A., Dror, R. O., & Shaw, D. E. (2011) · Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis

Mathematical Approximation and IntegrationParallel Computing and Optimization Techniques

Cited by 227

Structural insights into binding specificity, efficacy and bias of a β2AR partial agonist

Masureel, M., Zou, Y., Picard, L.-P., van der Westhuizen, E., Mahoney, J. P., Rodrigues, J. P. G. L. M., Mildorf, T. J., Dror, R. O., Shaw, D. E., Bouvier, M., et al. (2018) · Nature Chemical Biology

Receptor Mechanisms and SignalingNeuroscience and Neuropharmacology Research

Cited by 194

Structural analysis of the EGFR/HER3 heterodimer reveals the molecular basis for activating HER3 mutations

Littlefield, P., Liu, L., Mysore, V., Shan, Y., Shaw, D. E., & Jura, N. (2014) · Science Signaling

HER2/EGFR in Cancer ResearchLung Cancer Treatments and Mutations

Cited by 126

Abstract 3327: Discovery and characterization of the potent, allosteric SHP2 inhibitor GDC-1971 for the treatment of RTK/RAS driven tumors

Williams, B., Taylor, A., Orozco, O., Owen, C., Kelley, E., Lescarbeau, A., Shortsleeves, K., Kipp, R., Nguyen, V., Brophy, E., et al. (2022) · Cancer Research

Protein Tyrosine PhosphatasesProtein Kinase Regulation and GTPase Signaling

Cited by 7