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An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase

Scientific reports, 2020-10, Vol.10 (1), p.18530-18530, Article 18530

2020

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Atomistic ensemble of active SHP2 phosphatase

Communications biology, 2023-12, Vol.6 (1), p.1289-1289, Article 1289

2023

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Phosphopeptide binding to the N-SH2 domain of tyrosine phosphatase SHP2 correlates with the unzipping of its central β-sheet

Computational and structural biotechnology journal, 2024-12, Vol.23, p.1169-1180

2024

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Exploring Multiple Binding Modes Using Confined Replica Exchange Molecular Dynamics

Journal of chemical theory and computation, 2015-08, Vol.11 (8), p.3906-3918

2015

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Conformational dynamics promotes disordered regions from function-dispensable to essential in evolved site-specific DNA recombinases

Computational and structural biotechnology journal, 2022-01, Vol.20, p.989-1001

2022

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Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin

Structural dynamics (Melville, N.Y.), 2018-09, Vol.5 (5), p.054101-054101

2018

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Molecular Dynamics Simulation of Deoxy and Carboxy Murine Neuroglobin in Water

Biophysical journal, 2007-07, Vol.93 (2), p.434-441

2007

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Extended Molecular Dynamics Simulation of the Carbon Monoxide Migration in Sperm Whale Myoglobin

Biophysical journal, 2004-06, Vol.86 (6), p.3855-3862

2004

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The Kinetics of Ligand Migration in Crystallized Myoglobin as Revealed by Molecular Dynamics Simulations

Biophysical journal, 2008-06, Vol.94 (11), p.4277-4281

2008

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Molecular Dynamics Simulation of Sperm Whale Myoglobin: Effects of Mutations and Trapped CO on the Structure and Dynamics of Cavities

Biophysical journal, 2005-07, Vol.89 (1), p.465-474

2005

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Structure of the lipodepsipeptide syringomycin E in phospholipids and sodium dodecylsulphate micelle studied by circular dichroism, NMR spectroscopy and molecular dynamics

Biochimica et biophysica acta, 2011-09, Vol.1808 (9), p.2102-2110

2011

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Theoretical Characterization of Carbon Monoxide Vibrational Spectrum in Sperm Whale Myoglobin Distal Pocket

Biophysical journal, 2007-05, Vol.92 (10), p.3442-3447

2007

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The loops of the N-SH2 binding cleft do not serve as allosteric switch in SHP2 activation

Proceedings of the National Academy of Sciences - PNAS, 2021-04, Vol.118 (17), p.1-10

2021

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Experiment-guided molecular simulations define a heterogeneous structural ensemble for the PTPN11 tandem SH2 domains

Chemical science (Cambridge), 2023-05, Vol.14 (21), p.5743-5755

2023

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Experiment-guided molecular simulations define a heterogeneous structural ensemble for the tandem SH2 domains

Chemical science (Cambridge), 2023-05, Vol.14 (21), p.5743-5755

2023

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Structural Determinants of Phosphopeptide Binding to the N‑Terminal Src Homology 2 Domain of the SHP2 Phosphatase

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.3157-3171

2020

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Study on the Structure of Host−Guest Supramolecular Polymers

Macromolecules, 2007-08, Vol.40 (16), p.5899-5906

2007

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Sulfated Glycosaminoglycans Exploit the Conformational Plasticity of Bone Morphogenetic Protein‑2 (BMP-2) and Alter the Interaction Profile with Its Receptor

Biomacromolecules, 2014-08, Vol.15 (8), p.3083-3092

2014

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Kinetics of Carbon Monoxide Migration and Binding in Solvated Neuroglobin As Revealed by Molecular Dynamics Simulations and Quantum Mechanical Calculations

The journal of physical chemistry. B, 2011-03, Vol.115 (10), p.2436-2446

2011

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Probing the Role of Murine Neuroglobin CDloop–D-Helix Unit in CO Ligand Binding and Structural Dynamics

ACS chemical biology, 2022-08, Vol.17 (8), p.2099-2108

2022

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Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating

Scientific reports, 2019-03, Vol.9 (1), p.5326-9, Article 5326

2019

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Theoretical modeling of the spectroscopic absorption properties of luciferin and oxyluciferin: A critical comparison with recent experimental studies

Chemical physics, 2012-01, Vol.392 (1), p.205-214

2012

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Mutations in ZBTB20 cause Primrose syndrome

Nature genetics, 2014-08, Vol.46 (8), p.815-817

2014

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Molecular Dynamics Simulation of the Neuroglobin Crystal: Comparison with the Simulation in Solution

Biophysical journal, 2008-11, Vol.95 (9), p.4157-4162

2008

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An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase

Atomistic ensemble of active SHP2 phosphatase

Phosphopeptide binding to the N-SH2 domain of tyrosine phosphatase SHP2 correlates with the unzipping of its central β-sheet

Exploring Multiple Binding Modes Using Confined Replica Exchange Molecular Dynamics

Conformational dynamics promotes disordered regions from function-dispensable to essential in evolved site-specific DNA recombinases

Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin

Molecular Dynamics Simulation of Deoxy and Carboxy Murine Neuroglobin in Water

Extended Molecular Dynamics Simulation of the Carbon Monoxide Migration in Sperm Whale Myoglobin

The Kinetics of Ligand Migration in Crystallized Myoglobin as Revealed by Molecular Dynamics Simulations

Molecular Dynamics Simulation of Sperm Whale Myoglobin: Effects of Mutations and Trapped CO on the Structure and Dynamics of Cavities

Structure of the lipodepsipeptide syringomycin E in phospholipids and sodium dodecylsulphate micelle studied by circular dichroism, NMR spectroscopy and molecular dynamics

Theoretical Characterization of Carbon Monoxide Vibrational Spectrum in Sperm Whale Myoglobin Distal Pocket

The loops of the N-SH2 binding cleft do not serve as allosteric switch in SHP2 activation

Experiment-guided molecular simulations define a heterogeneous structural ensemble for the PTPN11 tandem SH2 domains

Experiment-guided molecular simulations define a heterogeneous structural ensemble for the tandem SH2 domains

Structural Determinants of Phosphopeptide Binding to the N‑Terminal Src Homology 2 Domain of the SHP2 Phosphatase

Study on the Structure of Host−Guest Supramolecular Polymers

Sulfated Glycosaminoglycans Exploit the Conformational Plasticity of Bone Morphogenetic Protein‑2 (BMP-2) and Alter the Interaction Profile with Its Receptor

Kinetics of Carbon Monoxide Migration and Binding in Solvated Neuroglobin As Revealed by Molecular Dynamics Simulations and Quantum Mechanical Calculations

Probing the Role of Murine Neuroglobin CDloop–D-Helix Unit in CO Ligand Binding and Structural Dynamics

Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating

Mutations Impairing GSK3-Mediated MAF Phosphorylation Cause Cataract, Deafness, Intellectual Disability, Seizures, and a Down Syndrome-like Facies

Theoretical modeling of the spectroscopic absorption properties of luciferin and oxyluciferin: A critical comparison with recent experimental studies

Mutations in ZBTB20 cause Primrose syndrome

Molecular Dynamics Simulation of the Neuroglobin Crystal: Comparison with the Simulation in Solution

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