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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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Molecular Dynamics Simulation of Protein Folding by Essential Dynamics Sampling: Folding Landscape of Horse Heart Cytochrome c

Biophysical journal, 2003-11, Vol.85 (5), p.2865-2871

2003

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Protein Folding Pathways Revealed by Essential Dynamics Sampling

Journal of chemical theory and computation, 2008-11, Vol.4 (11), p.1940-1948

2008

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Selective Excitation of Native Fluctuations during Thermal Unfolding Simulations: Horse Heart Cytochrome c as a Case Study

Biophysical journal, 2003-03, Vol.84 (3), p.1876-1883

2003

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Molecular Dynamics Simulations of Lignin Peroxidase in Solution

Biophysical journal, 2003-06, Vol.84 (6), p.3883-3893

2003

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The Effect of Protein Conformational Flexibility on the Electronic Properties of a Chromophore

Biophysical journal, 2003-05, Vol.84 (5), p.2805-2813

2003

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Properties of integral membrane protein structures: Derivation of an implicit membrane potential

Proteins, structure, function, and bioinformatics, 2005-05, Vol.59 (2), p.252-265

2005

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On the convergence of the conformational coordinates basis set obtained by the essential dynamics analysis of proteins' molecular dynamics simulations

Proteins, structure, function, and bioinformatics, 1999-09, Vol.36 (4), p.419-424

1999

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Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

Proceedings of the National Academy of Sciences - PNAS, 2007-09, Vol.104 (39), p.15230-15235

2007

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A Generalized Born Implicit-Membrane Representation Compared to Experimental Insertion Free Energies

Biophysical journal, 2007-04, Vol.92 (7), p.2338-2349

2007

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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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Molecular Origin of Gerstmann-Sträussler-Scheinker Syndrome: Insight from Computer Simulation of an Amyloidogenic Prion Peptide

Biophysical journal, 2011-06, Vol.100 (12), p.3000-3007

2011

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Combining crystallography and molecular dynamics: The case of Schistosoma mansoni phospholipid glutathione peroxidase

Proteins, structure, function, and bioinformatics, 2010-02, Vol.78 (2), p.259-270

2010

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The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed by molecular dynamics simulations

Proteins, structure, function, and bioinformatics, 2011-03, Vol.79 (3), p.867-879

2011

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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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Evaluating Tilt Angles of Membrane-Associated Helices: Comparison of Computational and NMR Techniques

Biophysical journal, 2006-03, Vol.90 (5), p.1650-1660

2006

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Molecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit water

Proteins, structure, function, and bioinformatics, 2005-05, Vol.59 (3), p.519-527

2005

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Aggregation of small peptides studied by molecular dynamics simulations

Proteins, structure, function, and bioinformatics, 2006-12, Vol.65 (4), p.914-921

2006

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Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism

Biometals, 2011-04, Vol.24 (2), p.259-268

2011

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Docking of flexible ligands to flexible receptors in solution by molecular dynamics simulation

Proteins, structure, function, and bioinformatics, 1999-05, Vol.35 (2), p.153-162

1999

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Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin

Theoretical chemistry accounts, 2007-05, Vol.117 (5-6), p.637-647

2007

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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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Extension of the perturbed matrix method: application to a water molecule

Chemical physics letters, 2002-11, Vol.365 (5), p.450-456

2002

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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

Molecular Dynamics Simulation of Protein Folding by Essential Dynamics Sampling: Folding Landscape of Horse Heart Cytochrome c

Protein Folding Pathways Revealed by Essential Dynamics Sampling

Selective Excitation of Native Fluctuations during Thermal Unfolding Simulations: Horse Heart Cytochrome c as a Case Study

Molecular Dynamics Simulations of Lignin Peroxidase in Solution

The Effect of Protein Conformational Flexibility on the Electronic Properties of a Chromophore

Properties of integral membrane protein structures: Derivation of an implicit membrane potential

On the convergence of the conformational coordinates basis set obtained by the essential dynamics analysis of proteins' molecular dynamics simulations

Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

A Generalized Born Implicit-Membrane Representation Compared to Experimental Insertion Free Energies

Molecular Dynamics Simulation of Deoxy and Carboxy Murine Neuroglobin in Water

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

Molecular Origin of Gerstmann-Sträussler-Scheinker Syndrome: Insight from Computer Simulation of an Amyloidogenic Prion Peptide

Combining crystallography and molecular dynamics: The case of Schistosoma mansoni phospholipid glutathione peroxidase

The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed by molecular dynamics simulations

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

Evaluating Tilt Angles of Membrane-Associated Helices: Comparison of Computational and NMR Techniques

Molecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit water

Aggregation of small peptides studied by molecular dynamics simulations

Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism

Docking of flexible ligands to flexible receptors in solution by molecular dynamics simulation

Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin

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

Extension of the perturbed matrix method: application to a water molecule

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