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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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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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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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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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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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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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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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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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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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On the origin of IR spectral changes upon protein folding

Chemical physics letters, 2010-03, Vol.488 (4), p.213-218

2010

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Dynamic Investigation of Protein Metal Active Sites: Interplay of XANES and Molecular Dynamics Simulations

Journal of the American Chemical Society, 2010-10, Vol.132 (42), p.14901-14909

2010

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Molecular Origin of Gerstmann-Straeussler-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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Thermodynamic and kinetic characterization of a β-hairpin peptide in solution: An extended phase space sampling by molecular dynamics simulations in explicit water

Proteins, structure, function, and bioinformatics, 2005-05, Vol.59 (3), p.510-518

2005

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Misfolding of the amyloid β-protein: A molecular dynamics study

Proteins, structure, function, and bioinformatics, 2006-01, Vol.62 (1), p.183-192

2006

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Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2011-10, Vol.115 (41), p.11872-11878

2011

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A first-principles method to model perturbed electronic wavefunctions: the effect of an external homogeneous electric field

Chemical physics letters, 2001-08, Vol.344 (3), p.374-380

2001

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β-Hairpin conformation of fibrillogenic peptides: Structure and α-β transition mechanism revealed by molecular dynamics simulations

Proteins, structure, function, and bioinformatics, 2004-10, Vol.57 (1), p.198-204

2004

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A mean field approach for molecular simulations of fluid systems

The Journal of chemical physics, 2005-04, Vol.122 (15), p.154109-154109

2005

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Protein Folding Pathways Revealed by Essential Dynamics Sampling

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

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

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

The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed 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

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

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

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

On the origin of IR spectral changes upon protein folding

Dynamic Investigation of Protein Metal Active Sites: Interplay of XANES and Molecular Dynamics Simulations

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

Thermodynamic and kinetic characterization of a β-hairpin peptide in solution: An extended phase space sampling by molecular dynamics simulations in explicit water

Misfolding of the amyloid β-protein: A molecular dynamics study

Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations

A first-principles method to model perturbed electronic wavefunctions: the effect of an external homogeneous electric field

β-Hairpin conformation of fibrillogenic peptides: Structure and α-β transition mechanism revealed by molecular dynamics simulations

A mean field approach for molecular simulations of fluid systems

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