Search

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

1,741

Downloads

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

537

Downloads

1

Citations

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

413

Downloads

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

1,311

Downloads

Physical Chemistry

Working Paper

Theoretical Evaluation of Radii of Atoms in Molecules and their Dependence on Atomic Partial Charge

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 16 May 2024

49

Downloads

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

49

Downloads

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

306

Downloads

Physical Chemistry

Working Paper

Thermodynamically Consistent Atomic Radii of Main Group Elements

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 26 June 2024

40

Downloads

Refine Search

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

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

How much entropy is contained in NMR relaxation parameters?

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

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

Theoretical Evaluation of Radii of Atoms in Molecules and their Dependence on Atomic Partial Charge

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

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

Thermodynamically Consistent Atomic Radii of Main Group Elements

8 results in Authors: Lars V. Schafer