NMR-Based Configurational Assignments of Natural Products: How Floating Chirality Distance Geometry Calculations Simplify Gambling with 2N–1 Diastereomers

S Immel, M Köck, M Reggelin - Journal of Natural Products, 2022 - ACS Publications
Using NMR data, the assignment of the correct 3D configuration and conformation to
unknown natural products is of pivotal importance in pharmaceutical and medicinal …

Bayesian inference applied to NMR-based configurational assignments by floating chirality distance geometry calculations

S Immel, M Köck, M Reggelin - Journal of the American …, 2022 - ACS Publications
Using NMR data, the assignment of the correct 3D configuration and conformation to
unknown natural products is of pivotal importance in pharmaceutical and medicinal …

Programmable alignment media from self-assembled oligopeptide amphiphiles for the measurement of independent sets of residual dipolar couplings in organic …

Y Lin, J Li, SY Qin, H Sun, YL Yang… - Chemical …, 2022 - pubs.rsc.org
NMR spectroscopy in anisotropic media has emerged as a powerful technique for the
structural elucidation of organic molecules. Its application requires weak alignment of …

Study and quantification of the enantiodiscrimination power of four polymeric chiral LLCs using NAD 2D-NMR

P Berdagué, B Gouilleux, M Noll, S Immel… - Physical Chemistry …, 2022 - pubs.rsc.org
Identifying and understanding the role of key molecular factors involved in the orientation/
discrimination phenomena of analytes in polymer-based chiral liquid crystals (CLCs) are …

Residual‐Chemical‐Shift‐Anisotropy‐Based Enantiodifferentiation in Lyotropic Liquid Crystalline Phases Based on Helically Chiral Polyacetylenes

JC Fuentes‐Monteverde, M Noll, A Das… - Angewandte Chemie …, 2023 - Wiley Online Library
Anisotropic NMR spectroscopy, revealing residual dipolar couplings (RDCs) and residual
chemical shift anisotropies (RCSAs) has emerged as a powerful tool to determine the …

An Acrylonitrile‐Based Copolymer Gel as an NMR Alignment Medium for Extraction of Residual Dipolar Couplings of Small Molecules in Aqueous Solution

DS Carvalho, DGB da Silva, F Hallwass… - …, 2023 - Wiley Online Library
An NMR weakly‐aligning polymer gel has been prepared by copolymerization of
acrylonitrile and 2‐acrylamide‐2‐methyl‐1‐propanesulfonic acid in the presence of 1, 4 …

Poly (arylisocyanides) as versatile, enantiodiscriminating alignment media for small molecules

S Wesp, K Wolf, S Immel, M Reggelin - ChemPlusChem, 2022 - Wiley Online Library
Lyotropic liquid crystalline (LLC) phases of amino acid derived polyarylisocyanides were
employed as chiral alignment media for the measurement of residual dipolar couplings …

NMR-based configurational assignments of natural products: Gibbs sampling and bayesian inference using floating chirality distance geometry calculations

S Immel, M Köck, M Reggelin - Marine Drugs, 2021 - mdpi.com
Floating chirality restrained distance geometry (fc-rDG) calculations are used to directly
evolve structures from NMR data such as NOE-derived intramolecular distances or …

Anisotropic NMR Methods: Orthogonal Verification of Novel and Complex Natural Product Structures

RT WILLIAMSON - Residual Dipolar Couplings: Principles and …, 2024 - books.google.com
Nuclear magnetic resonance (NMR), mass spectrometry (MS), single crystal X-ray diffraction
(SCXD), and chemical synthesis are the four pillars of natural product (NP) structural …

RDC for Membrane Proteins

JJ Chou - 2024 - books.rsc.org
Despite the tremendous success of cryo-electron microscopy (cryo-EM) and crystallography,
especially lipidic cubic phase (LCP) crystallization, in visualizing membrane protein …