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

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

(2019) Ulrich Sternberg et al.   JOURNAL OF BIOMOLECULAR NMR

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

(2015) Raiker Witter et al.   Journal of Chemistry

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

(2012) Igor Jakovkin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Order Parameters of a Transmembrane Helix in a Fluid Bilayer: Case Study of a WALP Peptide

(2010) Andrea Holt et al.   BIOPHYSICAL JOURNAL

Site-Specific Backbone Amide15N Chemical Shift Anisotropy Tensors in a Small Protein from Liquid Crystal and Cross-Correlated Relaxation Measurements

(2010) Lishan Yao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical shift tensor – The heart of NMR: Insights into biological aspects of proteins

(2010) Hazime Saitô et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Orientational constraints as three-dimensional structural constraints from chemical shift anisotropy: The polypeptide backbone of gramicidin A in a lipid bilayer

(2010) W. Mai et al.   PROTEIN SCIENCE

Tilt and Azimuthal Angles of a Transmembrane Peptide: A Comparison between Molecular Dynamics Calculations and Solid-State NMR Data of Sarcolipin in Lipid Membranes

(2009) Lei Shi et al.   BIOPHYSICAL JOURNAL

Orientation and Dynamics of Peptides in Membranes Calculated from 2H-NMR Data

(2009) Erik Strandberg et al.   BIOPHYSICAL JOURNAL

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

(2009) Ulrich Sternberg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transmembrane Helix Uniformity Examined by Spectral Mapping of Torsion Angles

(2008) Richard C. Page et al.   STRUCTURE

Revisiting the Ramachandran plot: Hard-sphere repulsion, electrostatics, and H-bonding in the α-helix

(2003) Bosco K. Ho et al.   PROTEIN SCIENCE