PMID: 8581308Oct 1, 1995Paper

Multiconformational analysis of solution NOE data for the Ac-(L)proline-(D)alanine-NHMe dipeptide in a nonprotic solvent

Journal of Magnetic Resonance. Series B
C R LandisJ M Wright

Abstract

Solution NOE data for the dipeptide, Ac-(L)proline-(D)alanine-NHMe (1), have been obtained in the viscous solvent, 75:25 polychlorotrifluoroethylene:chloroform-d1. In this solvent at a 500 MHz 1H NMR spectrometer frequency, 1 exhibits large, negative NOE enhancements. The quantified 2D-NOESY time courses for 1 are analyzed with the multiconformational analysis technique, conformer population analysis (CPA). Thus, experimental NOE data for a molecule that is known to adopt at least three conformational motifs are used to explore the factors influencing the structural characterization of conformationally supple molecules by NOE. Both the quantitative and qualitative interpretations of solution NOE data for the simple molecule, 1, are demonstrated to critically depend on the extent to which one relies on empirical force-field energetics to determine which structures are energetically viable and on the methods by which trial structures are generated. Other influences include the relative weighting of contributions to the fitting-error function by large vs small NOE cross peaks and inclusion vs exclusion of null data, i.e., whether the absence of NOE cross peaks is included in the fitting procedure. Factors that do not appear to exe...Continue Reading

Citations

Aug 2, 2011·Journal of Magnetic Resonance·Pedro LameirasJean-Marc Nuzillard
Feb 15, 2017·Chemistry : a European Journal·Pedro LameirasJean-Marc Nuzillard
May 17, 2007·Angewandte Chemie·Dominic JanssenMarkus Kalesse
Oct 6, 1997·The Journal of Peptide Research : Official Journal of the American Peptide Society·A BiancoM Prato
Jul 23, 2014·Chemical Communications : Chem Comm·Mayumi KudoIvan Huc
Apr 15, 2004·Journal of the American Chemical Society·Michael J KelsoDavid P Fairlie
Jun 4, 2021·Progress in Nuclear Magnetic Resonance Spectroscopy·Pedro Lameiras, Jean-Marc Nuzillard

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.