David E. Shaw

Research.com Recognitions

• 2014 - ACM Gordon Bell Prize For Anton 2: Raising the Bar for Performance and Programmability in a Special-Purpose Molecular Dynamics Supercomputer
• 2014 - Member of the National Academy of Sciences
• 2012 - Member of the National Academy of Engineering For the architecture, design, and implementation of the Anton protein-folding supercomputer.
• 2009 - ACM Gordon Bell Prize For Anton 2: Raising the Bar for Performance and Programmability in a Special-Purpose Molecular Dynamics Supercomputer
• 2007 - Fellow of the American Academy of Arts and Sciences

Overview

Best Publications

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

  Richard A Friesner;Jay L Banks;Robert B Murphy;Thomas A Halgren

  10841
  Citations

• Improved side‐chain torsion potentials for the Amber ff99SB protein force field

  Kresten Lindorff-Larsen;Stefano Piana;Kim Palmo;Paul Maragakis

  6589
  Citations

• A hierarchical approach to all-atom protein loop prediction.

  Matthew P. Jacobson;David L. Pincus;Chaya S. Rapp;Tyler J.F. Day

  2663
  Citations

• Scalable algorithms for molecular dynamics simulations on commodity clusters

  Kevin J. Bowers;Edmond Chow;Huafeng Xu;Ron O. Dror

  2525
  Citations

• How Fast-Folding Proteins Fold

  Kresten Lindorff-Larsen;Stefano Piana;Ron O. Dror;David E. Shaw;David E. Shaw

  2189
  Citations

• Atomic-Level Characterization of the Structural Dynamics of Proteins

  David E. Shaw;David E. Shaw;Paul Maragakis;Kresten Lindorff-Larsen;Stefano Piana

  2168
  Citations

• PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

  Steven L. Dixon;Alexander M. Smondyrev;Eric H. Knoll;Eric H. Knoll;Shashidhar N. Rao

  1357
  Citations

• Anton, a special-purpose machine for molecular dynamics simulation

  David E. Shaw;Martin M. Deneroff;Ron O. Dror;Jeffrey S. Kuskin

  1352
  Citations

• Biomolecular Simulation: A Computational Microscope for Molecular Biology

  Ron O Dror;Robert M Dirks;J P Grossman;Huafeng Xu

  1268
  Citations

• How robust are protein folding simulations with respect to force field parameterization

  Stefano Piana;Kresten Lindorff-Larsen;David E. Shaw;David E. Shaw

  1136
  Citations

• Pathway and Mechanism of Drug Binding to G-Protein-Coupled Receptors

  Ron O. Dror;Albert C. Pan;Daniel H. Arlow;David W. Borhani

  1007
  Citations

• Long-timescale molecular dynamics simulations of protein structure and function.

  John L Klepeis;Kresten Lindorff-Larsen;Ron O Dror;David E Shaw;David E Shaw

  935
  Citations

• The Dynamic Process of β2-Adrenergic Receptor Activation

  Rie Nygaard;Yaozhong Zou;Ron O. Dror;Thomas J. Mildorf

  933
  Citations

• Structure and function of an irreversible agonist-β2 adrenoceptor complex

  Daniel M. Rosenbaum;Cheng Zhang;Joseph A. Lyons;Joseph A. Lyons;Ralph Holl

  913
  Citations

• Developing a molecular dynamics force field for both folded and disordered protein states.

  Paul Robustelli;Stefano Piana;David Elliot Shaw;David Elliot Shaw

  909
  Citations

• Structure and dynamics of the M3 muscarinic acetylcholine receptor

  Andrew C. Kruse;Jianxin Hu;Albert C. Pan;Daniel H. Arlow

  908
  Citations

• A detailed and flexible cycle-accurate Network-on-Chip simulator

  Nan Jiang;Daniel U. Becker;George Michelogiannakis;James Balfour

  884
  Citations

• Electronic mail system for displaying advertisement at local computer received from remote system while the local computer is off-line the remote system

  David E. Shaw;Charles E. Ardai;Brian D. Marsh;Mark A. Moraes

  863
  Citations

• How does a drug molecule find its target binding site

  Yibing Shan;Eric T Kim;Michael P Eastwood;Ron O Dror

  822
  Citations

• Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States

  Stefano Piana;Alexander G. Donchev;Paul Robustelli;David E. Shaw;David E. Shaw

  816
  Citations