Ensemble determination by NMR data deconvolution

LHE Wieske, S Peintner, M Erdélyi - Nature Reviews Chemistry, 2023 - nature.com
Nuclear magnetic resonance (NMR) is the spectroscopic technique of choice for determining
molecular conformations in solution at atomic resolution. As solution NMR spectra are rich in …

Peptide to peptoid substitutions increase cell permeability in cyclic hexapeptides

J Schwochert, R Turner, M Thang, RF Berkeley… - Organic …, 2015 - ACS Publications
The effect of peptide-to-peptoid substitutions on the passive membrane permeability of an N-
methylated cyclic hexapeptide is examined. In general, substitutions maintained …

Using 1 H and 13 C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach

QNN Nguyen, J Schwochert, DJ Tantillo… - Physical Chemistry …, 2018 - pubs.rsc.org
Solving conformations of cyclic peptides can provide insight into structure–activity and
structure–property relationships, which can help in the design of compounds with improved …

MSpin‐JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships

A Navarro‐Vázquez… - Magnetic …, 2018 - Wiley Online Library
MSpin‐JCoupling is a modular program for the prediction of scalar couplings using a large
variety of Karplus relationships. The program was specially designed for small molecule …

The solution structure of (+)-spongistatin 1 in DMSO

O Atasoylu, G Furst, C Risatti, AB Smith III - Organic letters, 2010 - ACS Publications
The Solution Structure of (+)-Spongistatin 1 in DMSO | Organic Letters Recently Viewedclose
modal ACS ACS Publications C&EN CAS Find my institution Log In ACS Publications. Most …

Application of the nuclear Overhauser effect to the structural elucidation of natural products

RR Gil, A Navarro-Vázquez - 2016 - books.rsc.org
Albert W. Overhauser, while holding a postdoctoral position at the Department of Physics of
the University of Illinois at Urbana (IL), theoretically proposed in 1953 that if the electron spin …

NMR Spectroscopy for Studying Peptide Conformations and Cell Permeability

E Adaligil, WJ Fairbrother - Approaching the Next Inflection in …, 2022 - ACS Publications
NMR spectroscopy is one of the most powerful methods to explore the structure and
dynamics of peptides in solution. The three-dimensional solution structures of peptides, and …

Rhodium (i) complexes derived from tris (isopropyl)-azaphosphatrane—controlling the metal–ligand interplay

WC Chang, F Deufel, T Weyhermüller, C Farès… - RSC …, 2021 - pubs.rsc.org
Proazaphosphatranes are intriguing ligand architectures comprising a bicyclic cage of
flexible nature. They can undergo structural deformations due to transannulation while …

Revisiting N-to-O acyl shift for synthesis of natural product-like cyclic depsipeptides

J Schwochert, C Pye, C Ahlbach, Y Abdollahian… - Organic …, 2014 - ACS Publications
Despite the prevalence of head-to-side chain threonine linkages in natural products, their
incorporation has been underexplored in synthetic cyclic peptides. Herein we investigate a …

Using indirect covariance processing for structure elucidation of small molecules in cases of spectral crowding

RLEG Aspers, PETJ Geutjes, M Honing… - Magnetic Resonance …, 2011 - Wiley Online Library
Indirect and unsymmetrical indirect covariance NMR provide powerful tools to compute and
visualize correlation information by transforming component spectra into combined spectral …