David E. Shaw
#2,337
Most Influential Person Now
American computer scientist & hedge fund founder
David E. Shaw's AcademicInfluence.com Rankings
David E. Shawcomputer-science Degrees
Computer Science
#305
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#318
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#173
USA Rank
Parallel Computing
#2
World Rank
#2
Historical Rank
#2
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Database
#226
World Rank
#234
Historical Rank
#109
USA Rank
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Computer Science
David E. Shaw's Degrees
- PhD Computer Science Stanford University
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Why Is David E. Shaw Influential?
(Suggest an Edit or Addition)According to Wikipedia, David Elliot Shaw is an American billionaire scientist and former hedge fund manager. He founded D. E. Shaw & Co., a hedge fund company which was once described by Fortune magazine as "the most intriguing and mysterious force on Wall Street". A former assistant professor in the computer science department at Columbia University, Shaw made his fortune exploiting inefficiencies in financial markets with the help of state-of-the-art high speed computer networks. In 1996, Fortune magazine referred to him as "King Quant" because of his firm's pioneering role in high-speed quantitative trading. In 2001, Shaw turned to full-time scientific research in computational biochemistry, more specifically molecular dynamics simulations of proteins.
David E. Shaw's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. (2004) (6687)
- Improved side-chain torsion potentials for the Amber ff99SB protein force field (2010) (4235)
- Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters (2006) (2003)
- A hierarchical approach to all‐atom protein loop prediction (2004) (1663)
- Atomic-Level Characterization of the Structural Dynamics of Proteins (2010) (1528)
- How Fast-Folding Proteins Fold (2011) (1516)
- PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results (2006) (955)
- Biomolecular simulation: a computational microscope for molecular biology. (2012) (910)
- Structure and Function of an Irreversible Agonist-β2 Adrenoceptor complex (2010) (720)
- Structure and Dynamics of the M3 Muscarinic Acetylcholine Receptor (2012) (716)
- How robust are protein folding simulations with respect to force field parameterization? (2011) (709)
- The Dynamic Process of β2-Adrenergic Receptor Activation (2013) (677)
- Long-timescale molecular dynamics simulations of protein structure and function. (2009) (663)
- Pathway and mechanism of drug binding to G-protein-coupled receptors (2011) (633)
- Systematic Validation of Protein Force Fields against Experimental Data (2012) (594)
- Water dispersion interactions strongly influence simulated structural properties of disordered protein states. (2015) (578)
- Developing a molecular dynamics force field for both folded and disordered protein states (2018) (563)
- Anton, a special-purpose machine for molecular dynamics simulation (2008) (546)
- How does a drug molecule find its target binding site? (2011) (532)
- Mechanism of Voltage Gating in Potassium Channels (2012) (507)
- Activation mechanism of the β2-adrenergic receptor (2011) (480)
- Architecture and Membrane Interactions of the EGF Receptor (2013) (427)
- Conformational Coupling across the Plasma Membrane in Activation of the EGF Receptor (2013) (426)
- Anton, a special-purpose machine for molecular dynamics simulation (2007) (424)
- Assessing the accuracy of physical models used in protein-folding simulations: quantitative evidence from long molecular dynamics simulations. (2014) (407)
- Millisecond-scale molecular dynamics simulations on Anton (2009) (367)
- Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs (2013) (350)
- Gaussian split Ewald: A fast Ewald mesh method for molecular simulation. (2005) (345)
- Structural analysis of the catalytically inactive kinase domain of the human EGF receptor 3 (2009) (313)
- Oncogenic Mutations Counteract Intrinsic Disorder in the EGFR Kinase and Promote Receptor Dimerization (2012) (302)
- Molecular determinants of drug-receptor binding kinetics. (2013) (290)
- Principles of conduction and hydrophobic gating in K+ channels (2010) (287)
- Atomic-level description of ubiquitin folding (2013) (286)
- Structure of Human Urokinase Plasminogen Activator in Complex with Its Receptor (2006) (281)
- High-resolution crystal structure of human Protease-Activated Receptor 1 bound to the antagonist vorapaxar (2012) (267)
- Identification of two distinct inactive conformations of the β2-adrenergic receptor reconciles structural and biochemical observations (2009) (261)
- The future of molecular dynamics simulations in drug discovery (2011) (246)
- Protein folding kinetics and thermodynamics from atomistic simulation (2012) (243)
- Parallel random numbers: As easy as 1, 2, 3 (2011) (242)
- A conserved protonation-dependent switch controls drug binding in the Abl kinase (2009) (242)
- Refinement of protein structure homology models via long, all‐atom molecular dynamics simulations (2012) (235)
- Superoxide dismutase 1 (SOD1) is essential for H2O2-mediated oxidation and inactivation of phosphatases in growth factor signaling (2008) (223)
- Structure and dynamics of an unfolded protein examined by molecular dynamics simulation. (2012) (221)
- Structural basis for nucleotide exchange in heterotrimeric G proteins (2015) (212)
- High-resolution crystal structure of human protease-activated receptor 1 (2012) (203)
- Preconfiguration of the antigen-binding site during affinity maturation of a broadly neutralizing influenza virus antibody (2012) (201)
- Crystal structures of the Jak2 pseudokinase domain and the pathogenic mutant V617F (2012) (197)
- Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins. (2008) (179)
- A fast, scalable method for the parallel evaluation of distance‐limited pairwise particle interactions (2005) (178)
- Transitions to catalytically inactive conformations in EGFR kinase (2013) (176)
- A non–RGD-based integrin binding peptide (ATN-161) blocks breast cancer growth and metastasis in vivo (2006) (173)
- Structural origin of slow diffusion in protein folding (2015) (166)
- RNA force field with accuracy comparable to state-of-the-art protein force fields (2018) (164)
- The role of ligands on the equilibria between functional states of a G protein-coupled receptor. (2013) (157)
- Millisecond-scale molecular dynamics simulations on Anton (2009) (155)
- Molecular dynamics - Scalable algorithms for molecular dynamics simulations on commodity clusters (2006) (148)
- Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations (2010) (144)
- Mechanism of NMDA receptor channel block by MK-801 and memantine (2018) (143)
- Atomic-level characterization of protein–protein association (2018) (139)
- Mechanism of Na+/H+ Antiporting (2007) (138)
- Molecular basis for pseudokinase-dependent autoinhibition of JAK2 tyrosine kinase (2014) (130)
- EGFR oligomerization organizes kinase-active dimers into competent signalling platforms (2016) (129)
- Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure. (2013) (128)
- Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations. (2009) (127)
- Copper Binding by Tetrathiomolybdate Attenuates Angiogenesis and Tumor Cell Proliferation through the Inhibition of Superoxide Dismutase 1 (2006) (125)
- Two‐chain high molecular weight kininogen induces endothelial cell apoptosis and inhibits angiogenesis: partial activity within domain 5 (2000) (122)
- Angiogenesis blockade as a new therapeutic approach to experimental colitis (2006) (115)
- Crystal structures of two human vitronectin, urokinase and urokinase receptor complexes (2008) (113)
- The midpoint method for parallelization of particle simulations. (2006) (112)
- Phase 1 trial of the antiangiogenic peptide ATN-161 (Ac-PHSCN-NH2), a beta integrin antagonist, in patients with solid tumours (2006) (110)
- Structural insights into binding specificity, efficacy and bias of a β2AR partial agonist (2018) (109)
- Computational design and experimental testing of the fastest-folding β-sheet protein. (2011) (108)
- Structural basis of interaction between urokinase-type plasminogen activator and its receptor. (2006) (108)
- IRAK4 dimerization and trans-autophosphorylation are induced by Myddosome assembly. (2014) (101)
- Structural analysis of the EGFR/HER3 heterodimer reveals the molecular basis for activating HER3 mutations (2014) (101)
- Picosecond to Millisecond Structural Dynamics in Human Ubiquitin. (2016) (100)
- How IGF-1 activates its receptor (2014) (97)
- Regulation of RAS oncogenicity by acetylation (2012) (95)
- Histidine-proline-rich glycoprotein has potent antiangiogenic activity mediated through the histidine-proline-rich domain. (2002) (94)
- A common, avoidable source of error in molecular dynamics integrators. (2007) (93)
- Identification Of Two Distinct Inactive Conformations Of The Beta-2 Adrenergic Receptor Reconciles Structural And Biochemical Observations (2009) (92)
- Pharmacology of the Novel Antiangiogenic Peptide ATN-161 (Ac-PHSCN-NH2): Observation of a U-Shaped Dose-Response Curve in Several Preclinical Models of Angiogenesis and Tumor Growth (2008) (86)
- Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations. (2017) (86)
- Zonal methods for the parallel execution of range-limited N-body simulations (2007) (85)
- A dynamically coupled allosteric network underlies binding cooperativity in Src kinase (2015) (85)
- Atomic-level simulation of current–voltage relationships in single-file ion channels (2013) (84)
- Automated Empirical Optimization (2011) (84)
- Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations (2012) (81)
- Model of climate evolution based on continental drift and polar wandering (1977) (80)
- An anti-urokinase plasminogen activator receptor antibody (ATN-658) blocks prostate cancer invasion, migration, growth, and experimental skeletal metastasis in vitro and in vivo. (2010) (79)
- A scalable parallel framework for analyzing terascale molecular dynamics simulation trajectories (2008) (77)
- Dynamic control of slow water transport by aquaporin 0: Implications for hydration and junction stability in the eye lens (2008) (75)
- Molecular Basis of Ligand Dissociation from the Adenosine A2A Receptor (2016) (73)
- Improving the accuracy of Møller-Plesset perturbation theory with neural networks. (2017) (72)
- Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems. (2016) (72)
- Atomic structure of a toxic, oligomeric segment of SOD1 linked to amyotrophic lateral sclerosis (ALS) (2017) (71)
- Targeting the Urokinase Plasminogen Activator Receptor Inhibits Ovarian Cancer Metastasis (2010) (71)
- Interaction Networks in Protein Folding via Atomic-Resolution Experiments and Long-Time-Scale Molecular Dynamics Simulations (2015) (70)
- Development of a force field for the simulation of single-chain proteins and protein-protein complexes. (2020) (67)
- Her2 activation mechanism reflects evolutionary preservation of asymmetric ectodomain dimers in the human EGFR family (2013) (63)
- Identification of biomarkers for the antiangiogenic and antitumour activity of the superoxide dismutase 1 (SOD1) inhibitor tetrathiomolybdate (ATN-224) (2008) (60)
- Desmond Performance on a Cluster of Multicore Processors (2008) (55)
- The architecture of EGFR’s basal complexes reveals autoinhibition mechanisms in dimers and oligomers (2018) (55)
- Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulations. (2009) (53)
- Peptides Derived from the Histidine-Proline Domain of the Histidine-Proline-Rich Glycoprotein Bind to Tropomyosin and Have Antiangiogenic and Antitumor Activities (2004) (52)
- Histidine-Proline Rich Glycoprotein (HPRG) binds and transduces anti-angiogenic signals through cell surface tropomyosin on endothelial cells (2004) (51)
- Anton 3: Twenty Microseconds of Molecular Dynamics Simulation Before Lunch (2021) (50)
- Automated Event Detection and Activity Monitoring in Long Molecular Dynamics Simulations. (2009) (49)
- Atomistic description of the folding of a dimeric protein. (2013) (48)
- Milankovitch Radiation Variations: A Quantitative Evaluation (1968) (47)
- Exploring the atmosphere with nuclear explosions (1967) (46)
- Allosteric activation of apicomplexan calcium-dependent protein kinases (2015) (43)
- A Simple Model of Multivalent Adhesion and Its Application to Influenza Infection (2016) (43)
- Atmospherically transported volcanic glass in deep‐sea sediments: Theoretical considerations (1974) (43)
- Fragment Hits: What do They Look Like and How do They Bind? (2019) (43)
- Atmospherically Transported Volcanic Glass in Deep-Sea Sediments: Volcanism in Sub-Antarctic Latitudes of the South Pacific During Late Pliocene and Pleistocene Time (1975) (42)
- Membrane Interaction of Bound Ligands Contributes to the Negative Binding Cooperativity of the EGF Receptor (2014) (40)
- A 32x32x32, spatially distributed 3D FFT in four microseconds on Anton (2009) (38)
- Structural basis for backtracking by the SARS-CoV-2 replication–transcription complex (2021) (37)
- Structural basis of AZD9291 selectivity for EGFR T790M. (2020) (37)
- Structural basis for backtracking by the SARS-CoV-2 replication-transcription complex (2021) (36)
- Atmospherically transported volcanic dust in South Pacific deep sea sedimentary cores at distances over 3000 km from the eruptive source (1973) (36)
- The mechanism of coupled folding-upon-binding of an intrinsically disordered protein. (2020) (35)
- Unifying on-chip and inter-node switching within the Anton 2 network (2014) (34)
- Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane (2018) (33)
- The u-series: A separable decomposition for electrostatics computation with improved accuracy. (2019) (33)
- Equipartition and the Calculation of Temperature in Biomolecular Simulations. (2010) (33)
- Assessment of the utility of contact‐based restraints in accelerating the prediction of protein structure using molecular dynamics simulations (2015) (32)
- Key mutations stabilize antigen-binding conformation during affinity maturation of a broadly neutralizing influenza antibody lineage (2015) (31)
- Incorporating flexibility in Anton, a specialized machine for molecular dynamics simulation (2008) (29)
- A structural model of a Ras–Raf signalosome (2020) (28)
- Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice. (2014) (27)
- High-throughput pairwise point interactions in Anton, a specialized machine for molecular dynamics simulation (2008) (26)
- Quantum chemical benchmark databases of gold-standard dimer interaction energies (2021) (25)
- Irreversible Agonist-Beta2 Adrenoceptor Complex (2011) (25)
- Identifying localized changes in large systems: Change-point detection for biomolecular simulations (2015) (25)
- Overview of neutral territory methods for the parallel evaluation of pairwise particle interactions (2005) (23)
- Entry from the Lipid Bilayer: A Possible Pathway for Inhibition of a Peptide G Protein-Coupled Receptor by a Lipophilic Small Molecule. (2015) (23)
- Accelerating Parallel Analysis of Scientific Simulation Data via Zazen (2010) (23)
- Computationally efficient molecular dynamics integrators with improved sampling accuracy (2012) (22)
- Molecular Basis of Small-Molecule Binding to α-Synuclein (2021) (21)
- An anti-urokinase plasminogen activator receptor (uPAR) antibody: crystal structure and binding epitope. (2006) (21)
- Atmospherically transported volcanic glass in deep-sea sediments: development of a separation and counting technique (1975) (21)
- Synthesis and evaluation of multisubstrate bicyclic pyrimidine nucleoside inhibitors of human thymidine phosphorylase. (2006) (21)
- Extending the Generality of Molecular Dynamics Simulations on a Special-Purpose Machine (2013) (20)
- A deep-learning view of chemical space designed to facilitate drug discovery (2020) (20)
- Filtering, Reductions and Synchronization in the Anton 2 Network (2015) (20)
- The mechanism of coupled folding-upon-binding of an intrinsically disordered protein (2020) (19)
- Hardware support for fine-grained event-driven computation in Anton 2 (2013) (19)
- Post-Silicon Debug Using Formal Verification Waypoints (2009) (17)
- Post-Silicon Debug Using Formal Verification Waypoints (2009) (17)
- Elucidating membrane protein function through long-timescale molecular dynamics simulation (2009) (16)
- Structure of the M3 Muscarinic Acetylcholine Receptor (2012) (16)
- The Microbarographic Detection of Nuclear Explosions (1963) (15)
- Anton: A Specialized Machine for Millisecond-Scale Molecular Dynamics Simulations of Proteins (2009) (15)
- Improved Twiddle Access for Fast Fourier Transforms (2010) (15)
- Sunspots and temperatures (1965) (14)
- Rotational relaxation in ortho-terphenyl: using atomistic simulations to bridge theory and experiment. (2013) (13)
- Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes (2022) (13)
- Inhibition of angiogenesis by cleaved high molecular weight kininogen (HKa) and HKa domain 5. (2005) (12)
- A Thermodynamic Study of Arctic Paleoclimatology (1971) (12)
- Millisecond-Long Molecular Dynamics Simulations of Proteins on a Special-Purpose Machine (2013) (12)
- Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication–transcription complex (2022) (12)
- Atomic-Level Description of Protein Folding inside the GroEL Cavity. (2018) (12)
- AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets (2020) (11)
- Exploiting allosteric properties of RAF and MEK inhibitors to target therapy-resistant tumors driven by oncogenic BRAF signaling. (2021) (11)
- Algorithmic Skeletons (2011) (11)
- Extracellular tropomyosin: a novel common pathway target for anti-angiogenic therapy. (2004) (11)
- The role of Cascade, a cycle-based simulation infrastructure, in designing the Anton special-purpose supercomputers (2013) (11)
- The maintenance of an ice-free Arctic ocean☆ (1965) (10)
- Sea Level and Climate of the Past Century (1963) (9)
- Boron, Samarium, Gadolinium, Lithium and Hydrogen Abundances in Antarctic Meteorites (1992) (9)
- 9.6 New Technologies for Molecular Dynamics Simulations (2012) (8)
- Volcanism and siliceous microfaunal 'diversity' in the southwest Pacific during the pleistocene period (1974) (7)
- Early formal verification of conditional coverage points to identify intrinsically hard-to-verify logic (2008) (7)
- The Generalized Temperature Curve for the past 425,000 Years: A Discussion (1967) (7)
- Simulation and embedded software development for Anton, a parallel machine with heterogeneous multicore ASICs (2008) (7)
- Desmond/GPU Performance as of November 2014 (2014) (7)
- Hierarchical simulation-based verification of Anton, a special-purpose parallel machine (2008) (6)
- Overcoming Communication Latency Barriers in Massively Parallel Scientific Computation (2011) (6)
- How does a small molecule bind at a cryptic binding site? (2021) (6)
- Anton: A specialized ASIC for molecular dynamics (2008) (6)
- Improving Sampling by Exchanging Hamiltonians with Efficiently Configured Nonequilibrium Simulations. (2012) (6)
- 166 Millisecond-long molecular dynamics simulations of proteins on a special-purpose machine (2013) (5)
- Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization (2021) (5)
- Automated Event Detection and Activity Monitoring in Long Time-Scale Molecular Dynamics (2009) (5)
- Perspectives on : Molecular dynamics and computational methods Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations (5)
- Targetable HER3 functions driving tumorigenic signaling in HER2-amplified cancers (2022) (5)
- Erraturm - A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions (2005) (5)
- Efficient hyperparameter optimization by way of PAC-Bayes bound minimization (2020) (4)
- Correction to How Does a Drug Molecule Find its Target Binding Site (2014) (4)
- Suppressing Kv1.3 Ion Channel Activity with a Novel Small Molecule Inhibitor Ameliorates Inflammation in a Humanised Mouse Model of Ulcerative Colitis (2021) (4)
- Radix-8 Digit-by-Rounding: Achieving High-Performance Reciprocals, Square Roots, and Reciprocal Square Roots (2011) (4)
- Isotopic paleotemperatures: discussion. (1967) (4)
- Correction: Systematic Validation of Protein Force Fields against Experimental Data (2013) (4)
- Atomic Operations (2011) (3)
- Publisher's Note: Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulations [Phys. Rev. E80, 046705 (2009)] (2009) (3)
- Improving Molecular Mechanics Force Fields By Comparison Of Microsecond Simulations With Nmr Experiments (2009) (3)
- Anton: a special-purpose machine that achieves a hundred-fold speedup in biomolecular simulations (2013) (3)
- Characterizing Receptor Flexibility to Predict Mutations That Lead to Human Adaptation of Influenza Hemagglutinin (2020) (3)
- Crystal structure of the catalytically inactive kinase domain of the human epidermal growth factor receptor 3 (HER3) (2009) (3)
- Preliminary characterization of ribosomes of Entamoeba invadens. (1983) (3)
- Tight Certification Techniques for Digit-by-Rounding Algorithms with Application to a New 1/sqrt(x) Design (2011) (3)
- Structural models of full-length JAK2 kinase (2019) (3)
- The Specialized High-Performance Network on Anton 3 (2022) (3)
- Structural mechanism of a drug-binding process involving a large conformational change of the protein target (2023) (3)
- Author response: How IGF-1 activates its receptor (2014) (3)
- Ensemble cryo-electron microscopy reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex (2021) (2)
- Chapter 20:Probing the Conformational Dynamics of GPCRs with Molecular Dynamics Simulation (2011) (2)
- Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography (2023) (2)
- Gating and modulation of an inward-rectifier potassium channel (2022) (2)
- Developing Force Fields for the Accurate Simulation of Both Ordered and Disordered Protein States (2017) (2)
- Architectures and algorithms for millisecond-scale molecular dynamics simulations of proteins (2008) (1)
- Abstract 3327: Discovery and characterization of the potent, allosteric SHP2 inhibitor GDC-1971 for the treatment of RTK/RAS driven tumors (2022) (1)
- Oxygen and hydrogen isotopic data for KSZ rocks (1991) (1)
- Publisher Correction: Structural insights into binding specificity, efficacy and bias of a β2AR partial agonist (2018) (1)
- Structural Origin of Landscape Roughness in Protein Folding from Single-Molecule FRET and All-Atom Molecular Dynamics Simulations (2015) (1)
- A conserved local structural motif controls the kinetics of PTP1B catalysis (2020) (1)
- Reply to Domene and Furini: Distinguishing knock-on and vacancy diffusion mechanisms (2010) (1)
- Using special-purpose hardware to achieve a hundred-fold speedup in molecular dynamics simulations of proteins (2010) (1)
- Reply [to “Comment on ‘Sunspots and temperatures’ by D. Shaw”] (1966) (1)
- Times Square sampling: an adaptive algorithm for free energy estimation (2021) (1)
- Anton: A specialized ASIC for molecular dynamics (2008) (1)
- Cancer Therapy: Preclinical Targeting the Urokinase Plasminogen Activator Receptor Inhibits Ovarian Cancer Metastasis (2011) (0)
- Table 1—source data 2. (2014) (0)
- Permeation And Conformational Changes Of The Pore Domain Of The Kv1.2 Potassium Channel (2009) (0)
- Atomic Level Characterization of an Ensemble of Amyloid Beta Oligomers (2019) (0)
- Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 (2018) (0)
- ID: 343 Interactions between Urokinase-Type Plasminogen Activator and Its Receptor Defined by the X-ray Crystallography (2006) (0)
- Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. (2023) (0)
- Permeation And Conformational Changes Of The Pore Domain Of The Kv1.2 Potassium Channel (2009) (0)
- Dynamics of Proteins Atomic-Level Characterization of the Structural (2010) (0)
- Mechanism of NMDA receptor channel block by MK-801 and memantine (2018) (0)
- The midpoint method for of particle simulations (2006) (0)
- Toward long, all-atom simulation of the E. coli 70S ribosome (2022) (0)
- Author response: Her2 activation mechanism reflects evolutionary preservation of asymmetric ectodomain dimers in the human EGFR family (2013) (0)
- Exploring Space Weathering Effects on Asteroid Regolith Breccia (2017) (0)
- 153 Inhibition of cytosolic superoxide dismutase (SOD1) in endothelial cells: a possible mechanism for the antiangiogenic properties of the copper depleting drug ATN-224 (2004) (0)
- Ab Initio Molecular Dynamics (2011) (0)
- Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication–transcription complex (2022) (0)
- Crystal structure of human protease-activated receptor 1 (PAR1) bound with antagonist vorapaxar at 2.2 angstrom (2012) (0)
- Oligomerization of the Epidermal Growth Factor Receptor Organizes Kinase-Active Dimers into Competent Signaling Platforms (2017) (0)
- Using Long-Timescale Molecular Dynamics Simulations to Benchmark Enhanced Sampling Methods (2015) (0)
- Permeation, Gating, and Modulation of the TRPA1 Channel in Long-Timescale Molecular Dynamics Simulations (2017) (0)
- The evolution of climate. [climatic effects of polar wandering and continental drift (1975) (0)
- PNAS Plus Significance Statements (2015) (0)
- Src Thr338Ile inhibited in the DFG-Asp-Out conformation (2009) (0)
- 2 . COUNTER-BASED RANDOM NUMBER GENERATION (2011) (0)
- Acknowledgment of Contributors (2012) (0)
- Pefitdes derived from high molecular weight kininogen (hk) domains 3 and 5 inhibit endothelial cell proliferation and induce endothelial cell apoptosis (2000) (0)
- Improved Physical Models Enable the Investigation of Molecular Recognition in Intrinsically Disordered Proteins at Atomistic Rsolution (2019) (0)
- Platform : Molecular Dynamics I 865 - (2017) (0)
- The architecture of EGFR’s basal complexes reveals autoinhibition mechanisms in dimers and oligomers (2018) (0)
- Automated Performance Tuning (2011) (0)
- Structural Basis for Modulation of a GPCR by Allosteric Drugs (2014) (0)
- Abstract 78: A strategy for effective targeting of oncogenic BRAF signaling with increased therapeutic index using conformation-selective RAF and MEK inhibitors (2021) (0)
- Atomic-Level Characterization of an Allosteric Gene Regulatory System (2019) (0)
- EGFR transmembrane - juxtamembrane (TM-JM) segment in bicelles: MD guided NMR refined structure. (2013) (0)
- TRAMPLE: maximum likelihood estimation of protein unfolding rates from all-atom temperature ramp simulations (2022) (0)
- Midtown splines: An optimal charge assignment for electrostatics calculations. (2020) (0)
- Desensitization dynamics of the AMPA receptor. (2023) (0)
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