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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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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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Molecular Dynamics Simulations of Lignin Peroxidase in Solution

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

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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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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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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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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Theoretical study of intramolecular charge transfer in π-conjugated oligomers

Chemical physics letters, 2007-02, Vol.434 (4), p.194-199

2007

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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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Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

Theoretical chemistry accounts, 2008-04, Vol.119 (5-6), p.469-476

2008

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Dynamical aspects of TEM-1 beta-lactamase probed by molecular dynamics

Journal of computer-aided molecular design, 2005-05, Vol.19 (5), p.329-340

2005

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A molecular dynamics study of the 41–56 β-hairpin from B1 domain of protein G

Protein science, 1999-10, Vol.8 (10), p.2130-2143

1999

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Theoretical Modeling of Enzyme Reaction Chemistry: The Electron Transfer of the Reduction Mechanism in CuZn Superoxide Dismutase

The journal of physical chemistry. B, 2004-10, Vol.108 (41), p.16255-16260

2004

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Mechanics and dynamics of B1 domain of protein G: Role of packing and surface hydrophobic residues

Protein science, 1999-01, Vol.8 (1), p.147-160

1999

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Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations

Current opinion in structural biology, 2010-04, Vol.20 (2), p.155-161

2010

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

The journal of physical chemistry. B, 2009-12, Vol.113 (51), p.16346-16353

2009

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

Protein Folding Pathways Revealed by Essential Dynamics Sampling

Molecular Dynamics Simulations of Lignin Peroxidase in Solution

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

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

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

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

Theoretical study of intramolecular charge transfer in π-conjugated oligomers

Study on the Structure of Host−Guest Supramolecular Polymers

Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

Dynamical aspects of TEM-1 beta-lactamase probed by molecular dynamics

A molecular dynamics study of the 41–56 β-hairpin from B1 domain of protein G

Theoretical Modeling of Enzyme Reaction Chemistry: The Electron Transfer of the Reduction Mechanism in CuZn Superoxide Dismutase

Mechanics and dynamics of B1 domain of protein G: Role of packing and surface hydrophobic residues

Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations

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

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

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