David E. Shaw
David E. Shaw
Verified email at deshaw.com
Title
Cited by
Cited by
Year
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
RA Friesner, JL Banks, RB Murphy, TA Halgren, JJ Klicic, DT Mainz, ...
Journal of medicinal chemistry 47 (7), 1739-1749, 2004
67682004
Improved side‐chain torsion potentials for the Amber ff99SB protein force field
K Lindorff‐Larsen, S Piana, K Palmo, P Maragakis, JL Klepeis, RO Dror, ...
Proteins: Structure, Function, and Bioinformatics 78 (8), 1950-1958, 2010
39532010
Atomic-level characterization of the structural dynamics of proteins
DE Shaw, P Maragakis, K Lindorff-Larsen, S Piana, RO Dror, ...
Science 330 (6002), 341-346, 2010
17362010
Scalable algorithms for molecular dynamics simulations on commodity clusters
KJ Bowers, DE Chow, H Xu, RO Dror, MP Eastwood, BA Gregersen, ...
SC'06: Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, 43-43, 2006
16782006
How fast-folding proteins fold
K Lindorff-Larsen, S Piana, RO Dror, DE Shaw
Science 334 (6055), 517, 2011
16272011
A hierarchical approach to all‐atom protein loop prediction
MP Jacobson, DL Pincus, CS Rapp, TJF Day, B Honig, DE Shaw, ...
Proteins: Structure, Function, and Bioinformatics 55 (2), 351-367, 2004
15222004
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
SL Dixon, AM Smondyrev, EH Knoll, SN Rao, DE Shaw, RA Friesner
Journal of computer-aided molecular design 20 (10), 647-671, 2006
9972006
Biomolecular simulation: a computational microscope for molecular biology
RO Dror, RM Dirks, JP Grossman, H Xu, DE Shaw
Annual review of biophysics 41, 429-452, 2012
9952012
Anton, a special-purpose machine for molecular dynamics simulation
DE Shaw, MM Deneroff, RO Dror, JS Kuskin, RH Larson, JK Salmon, ...
Communications of the ACM 51 (7), 91-97, 2008
8112008
Structure and function of an irreversible agonist-β 2 adrenoceptor complex
DM Rosenbaum, C Zhang, JA Lyons, R Holl, D Aragao, DH Arlow, ...
Nature 469 (7329), 236-240, 2011
8082011
Structure and dynamics of the M3 muscarinic acetylcholine receptor
AC Kruse, J Hu, AC Pan, DH Arlow, DM Rosenbaum, E Rosemond, ...
Nature 482 (7386), 552-556, 2012
7902012
Long-timescale molecular dynamics simulations of protein structure and function
JL Klepeis, K Lindorff-Larsen, RO Dror, DE Shaw
Current opinion in structural biology 19 (2), 120-127, 2009
7722009
How robust are protein folding simulations with respect to force field parameterization?
S Piana, K Lindorff-Larsen, DE Shaw
Biophysical journal 100 (9), L47-L49, 2011
7352011
The dynamic process of β2-adrenergic receptor activation
R Nygaard, Y Zou, RO Dror, TJ Mildorf, DH Arlow, A Manglik, AC Pan, ...
Cell 152 (3), 532-542, 2013
7232013
A detailed and flexible cycle-accurate network-on-chip simulator
N Jiang, DU Becker, G Michelogiannakis, J Balfour, B Towles, DE Shaw, ...
2013 IEEE international symposium on performance analysis of systems andá…, 2013
6522013
Systematic validation of protein force fields against experimental data
K Lindorff-Larsen, P Maragakis, S Piana, MP Eastwood, RO Dror, ...
PloS one 7 (2), e32131, 2012
6362012
Pathway and mechanism of drug binding to G-protein-coupled receptors
RO Dror, AC Pan, DH Arlow, DW Borhani, P Maragakis, Y Shan, H Xu, ...
Proceedings of the National Academy of Sciences 108 (32), 13118-13123, 2011
6322011
Millisecond-scale molecular dynamics simulations on Anton
DE Shaw, RO Dror, JK Salmon, JP Grossman, KM Mackenzie, JA Bank, ...
Proceedings of the conference on high performance computing networkingá…, 2009
5862009
How does a drug molecule find its target binding site?
Y Shan, ET Kim, MP Eastwood, RO Dror, MA Seeliger, DE Shaw
Journal of the American Chemical Society 133 (24), 9181-9183, 2011
5472011
Mechanism of voltage gating in potassium channels
Mě Jensen, V Jogini, DW Borhani, AE Leffler, RO Dror, DE Shaw
Science 336 (6078), 229-233, 2012
5302012
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Articles 1–20