The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies.

The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies. Research Abstract Details 

Research Abstract Table of Contents

Jump to the:

The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies. Abstract Text:

Garett M Leskowitz,Nima Ghaderi,Ryan A Olsen,Kari Pederson,Mary E Hatcher,Leonard J Mueller,

We report use of dynamic nuclear magnetic resonance (NMR) to measure the amide rotational barrier in isonicotinamide. A significant challenge to obtaining good transition rates from dynamic NMR data is suppression of errors due to inherent line widths associated with transverse relaxation. We address this challenge with a fitting procedure that incorporates transverse relaxation over the temperature range of interest simply and reliably. The fitting model is nonlinear in only one of the fit parameters, namely, the activation enthalpy. This reduces parameter estimation to solution of a single transcendental equation, which avoids both a fine search over a multidimensional parameter space and extrapolation of a "limiting line width" solely from slow-exchange data. The activation enthalpy Delta H++ measured for isonicotinamide, +14.1 +/- 0.2 kcal/mol, falls between those of its regioisomers picolinamide and nicotinamide, which were reported in an earlier study. In that study, ab initio calculations of the rotational barriers helped to discern the relative importance of steric, electronic, and hydrogen-bonding effects in this biochemically significant combination of pyridine-ring and carboxamide moieties. A direct comparison between isonicotinamide and nicotinamide, where steric and hydrogen-bonding effects differ only slightly, permits a closer study of electronic considerations.

The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies. Publishing Authors By Initials

GM Leskowitz,N Ghaderi,RA Olsen,K Pederson,ME Hatcher,LJ Mueller,

For similar natural sciences: physics: motion: rotation research abstracts see: natural sciences: physics: motion: rotation research

PUBMED ID PMID:

MEDLINE DATE:

The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The journal of physical chemistry. A

VOLUME: 109

Page Numbers: 1152-8

Journal Abbreviation:

ISSN: 1089-5639

DAY: 17

MONTH: Feb

YEAR: 2005

The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 9890903

The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies. Keywords Mesh Terms:

KEYWORDS: Rotation

MESH TERMS: chemistry

Chemical & Substance for Abstract: The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies. Information

Substance Name: Niacinamide

Registry Number: 98-92-0

Grant and Affiliation Information for The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies.

AFFILIATION: Department of Chemistry, University of California, Riverside, California 92521, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: 1R15 GM061584-01

ACRONYM: GM

MEDLINETA: J Phys Chem A

REFSOURCE:

DATABASENAME:

ACCESSION NUMBER:

Number Hits: 0

The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies Related Publications

• A case report of Clarkson's disease: If you don't know it, you'll miss it.
• Algorithms for on-line Differentiation of Neuroelectric Activities.
• Allopeptide-specific CD4(+) T cells facilitate the differentiation of directly alloreactive graft-infiltrating CD8(+) T Cells.
• An open trial of levetiracetam for segmental and generalized dystonia.
• Direct evidence for enzyme persulfide and disulfide intermediates during 4-thiouridine biosynthesis.
• Dosage in the treatment of pollinosis.
• Effect of footwear and orthotic devices on stress reduction and soft tissue strain of the neuropathic foot.
• Exercise training and sympathetic nervous system activity: evidence for physical activity dependent neural plasticity.
• Exercise training attenuates increases in lumbar sympathetic nerve activity produced by stimulation of the rostral ventrolateral medulla.
• Lattice-based volumetric global illumination.
• Low sex hormone-binding globulin as a predictive marker for insulin resistance in women with hyperandrogenic syndrome.
• Mitochondrial genome integrity mutations uncouple the yeast Saccharomyces cerevisiae ATP synthase.
• Molecular recognition of BMP-2 and BMP receptor IA.
• Non-catalytic function for ATR in the checkpoint response.
• Novel features of the rotary catalytic mechanism revealed in the structure of yeast F1 ATPase.
• Numerical simulation of the plantar pressure distribution in the diabetic foot during the push-off stance.
• Oleamide synthesizing activity from rat kidney: identification as cytochrome c.
• On the hemolytic and thrombogenic potential of occluder prosthetic heart valves from in-vitro measurements.
• Pioglitazone: an anti-diabetic compound with anti-aging properties.
• Real-time 3D computed tomographic reconstruction using commodity graphics hardware.
• TREM-1--expressing intestinal macrophages crucially amplify chronic inflammation in experimental colitis and inflammatory bowel diseases.
• The DNA binding parvulin Par17 is targeted to the mitochondrial matrix by a recently evolved prepeptide uniquely present in Hominidae.
• The amide rotational barrier in isonicotinamide: Dynamic NMR and ab initio studies.
• The experience of rural independent pharmacies with medicare part D: reports from the field.
• The risk of malarial infections and disease in Papua New Guinean children.
• The use of B-type natriuretic peptides in the intensive care unit.
• Trace element removal during in vitro and in vivo continuous haemodialysis.
• Transcriptional dysregulation during myeloid transformation in AML.
• Vaccines against malaria - an update.
• Virus infection causes specific learning deficits in honeybee foragers.