D. E. Shaw Research

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D. E. Shaw Research (DESRES), based in New York City, develops and uses advanced computational technologies to understand the behavior of biologically and pharmaceutically significant molecules at an atomic level of detail, and to design precisely targeted, highly selective drugs for the treatment of various diseases. Among its core technologies is Anton, a proprietary special-purpose supercomputer that DESRES designed and constructed to vastly accelerate the process of molecular dynamics simulation. DESRES uses Anton machines and high-speed commodity hardware, together with machine learning methods and other computational techniques, in both internal and collaborative drug discovery programs. For more information, visit www.DEShawResearch.com.

Company Details

Employees
150
Address
120 W. 45th St., 39th Fl., New York,new York 10036,united States
Phone
1(212)849-0880
Email
In****@****rch.com
Industry
Research Services
NAICS
Scientific Research and Development Services
Research and Development in the Physical, Engineering, and Life Sciences
Research and Development in the Physical, Engineering, and Life Sciences (except Nanotechnology and Biotechnology)
Website
deshawresearch.com
Keywords
Drug Discovery, Computational Chemistry, Machine Learning, Molecular Dynamics Simulation, Biochemistry, Scientific Computing, Drug Discovery Software Tools, Parallel Computing, Protein Folding, Force-field Development, ASIC Design, Numerical Analysis, Special-purpose Computing Architectures.
HQ
New York, New York
Competitors
Schrödinger, D. E. Shaw India Private Limited, The D. E. Shaw Group, Jane Street, Citadel, Atomwise, Google, Google DeepMind, Two Sigma, Hudson River Trading.
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News

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

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

RNA force field with accuracy comparable to state-of-the-art protein force fields - PNAS

RNA force field with accuracy comparable to state-of-the-art protein force fields PNAS

Developing a molecular dynamics force field for both folded and disordered protein states - PNAS

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

A Conserved Local Structural Motif Controls the Kinetics of PTP1B Catalysis - ACS Publications

A Conserved Local Structural Motif Controls the Kinetics of PTP1B Catalysis ACS Publications

Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane - PNAS

Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane PNAS

Fragment Hits: What do They Look Like and How do They Bind? - ACS Publications

Fragment Hits: What do They Look Like and How do They Bind? ACS Publications

Reply to Domene and Furini: Distinguishing knock-on and vacancy diffusion mechanisms - PNAS

Reply to Domene and Furini: Distinguishing knock-on and vacancy diffusion mechanisms PNAS

Fragment Hits: What do They Look Like and How do They Bind? - ACS Publications

Fragment Hits: What do They Look Like and How do They Bind? ACS Publications

Identifying localized changes in large systems: Change-point detection for biomolecular simulations - PNAS

Identifying localized changes in large systems: Change-point detection for biomolecular simulations PNAS

Principles of conduction and hydrophobic gating in K+ channels - PNAS

Principles of conduction and hydrophobic gating in K+ channels PNAS

Transitions to catalytically inactive conformations in EGFR kinase - PNAS

Transitions to catalytically inactive conformations in EGFR kinase PNAS

Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2 - PNAS

Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2 PNAS

Atomic-level description of ubiquitin folding - PNAS

Atomic-level description of ubiquitin folding PNAS

Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane - PNAS

Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane PNAS

Protein folding kinetics and thermodynamics from atomistic simulation - PNAS

Protein folding kinetics and thermodynamics from atomistic simulation PNAS

Pathway and mechanism of drug binding to G-protein-coupled receptors - PNAS

Pathway and mechanism of drug binding to G-protein-coupled receptors PNAS

Principles of conduction and hydrophobic gating in K+ channels - PNAS

Principles of conduction and hydrophobic gating in K+ channels PNAS

Desensitization dynamics of the AMPA receptor - ScienceDirect.com

Desensitization dynamics of the AMPA receptor ScienceDirect.com

Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice - ACS Publications

Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice ACS Publications

Activation mechanism of the β2-adrenergic receptor - PNAS

Activation mechanism of the β2-adrenergic receptor PNAS

Unraveling dynamic protein structures by two-dimensional infrared spectra with a pretrained machine learning model - PNAS

Unraveling dynamic protein structures by two-dimensional infrared spectra with a pretrained machine learning model PNAS

Dynamic control of slow water transport by aquaporin 0: Implications for hydration and junction stability in the eye lens - PNAS

Dynamic control of slow water transport by aquaporin 0: Implications for hydration and junction stability in the eye lens PNAS

Targetable HER3 functions driving tumorigenic signaling in HER2-amplified cancers - ScienceDirect.com

Targetable HER3 functions driving tumorigenic signaling in HER2-amplified cancers ScienceDirect.com

Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations - Rockefeller University Press

Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations Rockefeller University Press

Gating and modulation of an inward-rectifier potassium channel - Rockefeller University Press

Gating and modulation of an inward-rectifier potassium channel Rockefeller University Press

Identification of antiviral phytochemicals as a potential SARS-CoV-2 main protease (M - Nature

Identification of antiviral phytochemicals as a potential SARS-CoV-2 main protease (M Nature

The Quant King, the Drug Hunter, and the Quest to Unlock New Cures - Bloomberg.com

The Quant King, the Drug Hunter, and the Quest to Unlock New Cures Bloomberg.com

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