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8 results in Authors: Lars V. Schäfer

Physical Chemistry

Working Paper

On the Theoretical Quantification of Radii of Atoms in Molecules

Amin Alibakhshi, Lars V. Schäfer

Version 2 posted 16 July 2024

241

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Physical Chemistry

Working Paper

Thermodynamically Consistent Atomic Radii of Main Group Elements

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 26 June 2024

166

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Materials Chemistry

Working Paper

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 22 May 2024

136

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Physical Chemistry

Working Paper

Entropic Tug-of-War Determines Solvent Effects in the Liquid–Liquid Phase Separation of a Globular Protein

Saumyak Mukherjee, Sashary Ramos, Simone Pezzotti, Abhishek Kalarikkal, Tobias M. Prass, Laura Galazzo, Enrica Bordignon, Martina Havenith, Lars V. Schafer

Version 1 posted 26 September 2023

510

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Theoretical and Computational Chemistry

Working Paper

Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers

Falk Hoffmann, Frans Mulder, Lars V. Schäfer

Version 5 posted 27 January 2020

1,826

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Theoretical and Computational Chemistry

Working Paper

Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques

Sebastian Wingbermühle, Lars V. Schäfer

Version 3 posted 21 May 2020

1,406

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Theoretical and Computational Chemistry

Working Paper

Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations

Ahmed A. A. I. Ali, Falk Hoffmann, Lars V. Schäfer, Frans A. A. Mulder

Version 2 posted 08 September 2022

440

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Theoretical and Computational Chemistry

Working Paper

How much entropy is contained in NMR relaxation parameters?

Falk Hoffmann, Frans A. A. Mulder, Lars V. Schäfer

Version 2 posted 25 November 2021

750

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8 results in Lars V. Schäfer in Authors: Lars V. Schäfer

On the Theoretical Quantification of Radii of Atoms in Molecules

Thermodynamically Consistent Atomic Radii of Main Group Elements

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces

Entropic Tug-of-War Determines Solvent Effects in the Liquid–Liquid Phase Separation of a Globular Protein

Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers

Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques

Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations

How much entropy is contained in NMR relaxation parameters?

8 results in Authors: Lars V. Schäfer