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Local Mode Analysis: Decoding IR Spectra by Visualizing Molecular Details

The journal of physical chemistry. B, 2017-04, Vol.121 (15), p.3483-3492

2017

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Quantifying Stress Development and Remaining Stress Capacity in Restrained, Internally Cured Mortars

ACI materials journal, 2013, Vol.110 (1)

2013

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Constraint methods for determining pathways and free energy of activated processes

The European physical journal. ST, Special topics, 2011-11, Vol.200 (1), p.91-105

Schlitter, J.

2011

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Bioinformatic tools uncover the C-terminal strand of Rubisco’s large subunit as hot-spot for specificity-enhancing mutations

FEBS letters, 2007-02, Vol.581 (4), p.741-748

2007

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The free energy of a reaction coordinate at multiple constraints: a concise formulation

Molecular physics, 2003-12, Vol.101 (23-24), p.3439-3443

2003

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Estimation of absolute and relative entropies of macromolecules using the covariance matrix

Chemical physics letters, 1993-12, Vol.215 (6), p.617-621

Schlitter, Jürgen

1993

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Constraint methods for determining pathways and free energy of activated processes: Constraints: From Physical Principles to Molecular Simulations and Beyond

The European physical journal. ST, Special topics, 2011, Vol.200, p.91-105

SCHLITTER, J

2011

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Free energy as the potential of mean constraint force

The Journal of chemical physics, 1996-03, Vol.104 (12), p.4869-4870

1996

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Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin

Molecular simulation, 1993-08, Vol.10 (2-6), p.291-308

1993

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Dynamics of Water Molecules in the Bacteriorhodopsin Trimer in Explicit Lipid/Water Environment

Biophysical journal, 2004-02, Vol.86 (2), p.705-717

2004

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IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-07, Vol.108 (29), p.6186-6194

2004

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Theoretical IR Spectroscopy Based on QM/MM Calculations Provides Changes in Charge Distribution, Bond Lengths, and Bond Angles of the GTP Ligand Induced by the Ras-Protein

Biophysical journal, 2005-06, Vol.88 (6), p.3829-3844

2005

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The increase of entropy upon release of a constraint in classical systems

Molecular physics, 2006-09, Vol.104 (18), p.2829-2834

Schlitter, J.

2006

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Simulations of a G protein-coupled receptor homology model predict dynamic features and a ligand binding site

FEBS letters, 2008-10, Vol.582 (23-24), p.3335-3342

2008

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A new concise expression for the free energy of a reaction coordinate

The Journal of chemical physics, 2003-02, Vol.118 (5), p.2057-2060

2003

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MD Simulation of Protein-Ligand Interaction: Formation and Dissociation of an Insulin-Phenol Complex

Biophysical journal, 2003-03, Vol.84 (3), p.1493-1506

2003

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Viscosity dependence of intramolecular activated processes

Chemical physics, 1988-02, Vol.120 (2), p.187-197

Schlitter, J.

1988

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Water dynamics simulation as a tool for probing proton transfer pathways in a heptahelical membrane protein

Proteins, structure, function, and bioinformatics, 2005-02, Vol.58 (3), p.528-537

2005

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Modelling pathways of alpha-chymotrypsin activation and deactivation

Protein engineering, 1997-10, Vol.10 (10), p.1163-1174

1997

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Empirical rules facilitate the search for binding sites on protein surfaces

Journal of molecular graphics & modelling, 2007, Vol.25 (5), p.671-679

2007

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On the forces constituting the generalized langevin equation

Physics letters. A, 1988-07, Vol.130 (4), p.234-236

Schlitter, J.

1988

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A Dual Concentric Ring Test for Evaluating Residual Stress Development due to Restrained Volume Change

Journal of ASTM International, 2010-10, Vol.7 (9), p.1-13

2010

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Targeted molecular dynamics: A new approach for searching pathways of conformational transitions

Journal of molecular graphics, 1994-06, Vol.12 (2), p.84-89

1994

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Simulation of a complex protein structural change: the T ↔ R transition in the insulin hexamer

Protein engineering, 1996-02, Vol.9 (2), p.113-125

1996

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Calculation of coordinates from incomplete and incorrect distance data

Zeitschrift für angewandte Mathematik und Physik, 1987-01, Vol.38 (1), p.1-9

Schlitter, J.

1987

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Local Mode Analysis: Decoding IR Spectra by Visualizing Molecular Details

Quantifying Stress Development and Remaining Stress Capacity in Restrained, Internally Cured Mortars

Constraint methods for determining pathways and free energy of activated processes

Bioinformatic tools uncover the C-terminal strand of Rubisco’s large subunit as hot-spot for specificity-enhancing mutations

The free energy of a reaction coordinate at multiple constraints: a concise formulation

Estimation of absolute and relative entropies of macromolecules using the covariance matrix

Constraint methods for determining pathways and free energy of activated processes: Constraints: From Physical Principles to Molecular Simulations and Beyond

Free energy as the potential of mean constraint force

Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin

Dynamics of Water Molecules in the Bacteriorhodopsin Trimer in Explicit Lipid/Water Environment

IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations

Theoretical IR Spectroscopy Based on QM/MM Calculations Provides Changes in Charge Distribution, Bond Lengths, and Bond Angles of the GTP Ligand Induced by the Ras-Protein

The increase of entropy upon release of a constraint in classical systems

Simulations of a G protein-coupled receptor homology model predict dynamic features and a ligand binding site

A new concise expression for the free energy of a reaction coordinate

MD Simulation of Protein-Ligand Interaction: Formation and Dissociation of an Insulin-Phenol Complex

Viscosity dependence of intramolecular activated processes

Water dynamics simulation as a tool for probing proton transfer pathways in a heptahelical membrane protein

Modelling pathways of alpha-chymotrypsin activation and deactivation

Empirical rules facilitate the search for binding sites on protein surfaces

On the forces constituting the generalized langevin equation

A Dual Concentric Ring Test for Evaluating Residual Stress Development due to Restrained Volume Change

Targeted molecular dynamics: A new approach for searching pathways of conformational transitions

Simulation of a complex protein structural change: the T ↔ R transition in the insulin hexamer

Calculation of coordinates from incomplete and incorrect distance data

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