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Structures Controlled by Entropy: The Flexibility of Strychnine as Example

Molecules (Basel, Switzerland), 2022-11, Vol.27 (22), p.7987

2022

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Simulation of oriented NMR spectra: Combining molecular dynamics and chemical shift tensor calculations

Magnetic resonance in chemistry, 2024-03, Vol.62 (3), p.125-144

2024

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Analysis of the specific interactions between the lectin domain of malectin and diglucosides

Glycobiology (Oxford), 2010-08, Vol.20 (8), p.1010-1020

2010

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Two Essential Arginine Residues in the T Components of Energy-Coupling Factor Transporters

Journal of Bacteriology, 2009-11, Vol.191 (21), p.6482-6488

2009

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Rapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement

Physical chemistry chemical physics : PCCP, 2012-09, Vol.14 (35), p.12263-12276

2012

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Investigation of backbone dynamics and local geometry of bio-molecules using calculated NMR chemical shifts and anisotropies

Journal of biomolecular NMR, 2019-12, Vol.73 (12), p.727-741

2019

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Statistical evaluation of simulated NMR data of flexible molecules

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (16), p.9608-9618

2022

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The simulation of NMR data of flexible molecules: sagittamide A as an example for MD simulations with orientational constraints

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (3), p.17375-17384

2020

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All-atom molecular dynamics simulations using orientational constraints from anisotropic NMR samples

Journal of biomolecular NMR, 2007-05, Vol.38 (1), p.23-39

2007

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Molecular dynamics simulations on PGLa using NMR orientational constraints

Journal of biomolecular NMR, 2015-11, Vol.63 (3), p.265-274

2015

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Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

Journal of chemistry, 2015-01, Vol.2015 (2015), p.1-14

2015

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Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints

Chemical science (Cambridge), 2019-10, Vol.1 (38), p.8774-8791

2019

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Molecular Dynamics with Orientational Tensorial Constraints: A New Approach to Probe the Torsional Angle Distributions of Small Rotationally Flexible Molecules

The journal of physical chemistry. B, 2019-10, Vol.123 (40), p.8480-8491

2019

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Calculation of fluorine chemical shift tensors for the interpretation of oriented 19F-NMR spectra of gramicidin A in membranes

Physical chemistry chemical physics : PCCP, 2009, Vol.11 (32), p.7048

2009

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A Toxoplasma gondii Gluconeogenic Enzyme Contributes to Robust Central Carbon Metabolism and Is Essential for Replication and Virulence

Cell host & microbe, 2015-08, Vol.18 (2), p.210-220

2015

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Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

Physical chemistry chemical physics : PCCP, 2024-08, Vol.26 (31), p.20814-20819

2024

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Fundamental and practical aspects of molecular dynamics using tensorial orientational constraints

Liquid crystals, 2020-10, Vol.47 (13), p.2043-2057

2020

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Residual dipolar couplings as a tool for structural analysis of ionic liquids

Chemical communications (Cambridge, England), 2023-04, Vol.59 (32), p.486-489

2023

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Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with 3J-Couplings and NOE Distances

Molecules (Basel, Switzerland), 2019-12, Vol.24 (23), p.4417

2019

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Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc01084j

Chemical science (Cambridge), 2019-07, Vol.10 (38), p.8774-8791

2019

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Formation and Decomposition of N,N,N-Trimethylanilinium Cations on Zeolite H−Y Investigated by in Situ Stopped-Flow MAS NMR Spectroscopy

Journal of the American Chemical Society, 2002-06, Vol.124 (25), p.7548-7554

2002

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Insight into the chromophore of rhodopsin and its Meta-II photointermediate by 19F solid-state NMR and chemical shift tensor calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05886e

2018-12

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Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with 3 J -Couplings and NOE Distances

Molecules (Basel, Switzerland), 2019-12, Vol.24 (23)

2019

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Irregular structure of the HIV fusion peptide in membranes demonstrated by solid-state NMR and MD simulations

European biophysics journal, 2011-04, Vol.40 (4), p.529-543

2011

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Insight into the chromophore of rhodopsin and its Meta-II photointermediate by 19 F solid-state NMR and chemical shift tensor calculations

Physical chemistry chemical physics : PCCP, 2018-12, Vol.20 (48), p.30174-30188

2018

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Structures Controlled by Entropy: The Flexibility of Strychnine as Example

Simulation of oriented NMR spectra: Combining molecular dynamics and chemical shift tensor calculations

Analysis of the specific interactions between the lectin domain of malectin and diglucosides

Two Essential Arginine Residues in the T Components of Energy-Coupling Factor Transporters

Rapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement

Investigation of backbone dynamics and local geometry of bio-molecules using calculated NMR chemical shifts and anisotropies

Statistical evaluation of simulated NMR data of flexible molecules

The simulation of NMR data of flexible molecules: sagittamide A as an example for MD simulations with orientational constraints

All-atom molecular dynamics simulations using orientational constraints from anisotropic NMR samples

Molecular dynamics simulations on PGLa using NMR orientational constraints

Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints

Molecular Dynamics with Orientational Tensorial Constraints: A New Approach to Probe the Torsional Angle Distributions of Small Rotationally Flexible Molecules

Calculation of fluorine chemical shift tensors for the interpretation of oriented 19F-NMR spectra of gramicidin A in membranes

A Toxoplasma gondii Gluconeogenic Enzyme Contributes to Robust Central Carbon Metabolism and Is Essential for Replication and Virulence

Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

Fundamental and practical aspects of molecular dynamics using tensorial orientational constraints

Residual dipolar couplings as a tool for structural analysis of ionic liquids

Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with 3J-Couplings and NOE Distances

Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc01084j

Formation and Decomposition of N,N,N-Trimethylanilinium Cations on Zeolite H−Y Investigated by in Situ Stopped-Flow MAS NMR Spectroscopy

Insight into the chromophore of rhodopsin and its Meta-II photointermediate by 19F solid-state NMR and chemical shift tensor calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05886e

Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with 3 J -Couplings and NOE Distances

Irregular structure of the HIV fusion peptide in membranes demonstrated by solid-state NMR and MD simulations

Insight into the chromophore of rhodopsin and its Meta-II photointermediate by 19 F solid-state NMR and chemical shift tensor calculations

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