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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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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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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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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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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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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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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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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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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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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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Protein Folding Pathways Revealed by Essential Dynamics Sampling

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

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

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

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

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

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

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

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

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

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