David E. Shaw
David E. Shaw
Bestätigte E-Mail-Adresse bei deshaw.com
Titel
Zitiert von
Zitiert von
Jahr
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
59582004
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
34142010
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
16262010
How fast-folding proteins fold
K Lindorff-Larsen, S Piana, RO Dror, DE Shaw
Science 334 (6055), 517, 2011
14942011
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
12892006
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
12842004
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 (10-11), 647-671, 2006
8982006
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
8892012
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
7682011
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, 2012
7532012
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
7502008
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
7112009
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
6732011
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
6562013
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
5892011
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
5842012
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 and …, 2013
5542013
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 networking …, 2009
5222009
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
4972011
Mechanism of voltage gating in potassium channels
MØ Jensen, V Jogini, DW Borhani, AE Leffler, RO Dror, DE Shaw
Science 336 (6078), 229-233, 2012
4912012
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