Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue.
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Summary
An accurate characterization of the simplest dipeptide analogue (N-acetyl-glycinamide) involving peptidic bonds is presented, paving the route to the elucidation of the inherent behavior of peptides.
- Type
- article
- Published
- 2014-01-24
- Cited by
- 85
- References
- 52
- OpenAlex
- https://openalex.org/W1977573048
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:32723443
Keywords
Dipeptide, Conformational isomerism, Rotational spectroscopy, Biomolecule, Spectroscopy
References
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- Glycine conformers: a never-ending story?
- The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms.
- A broadband Fourier-transform microwave spectrometer with laser ablation source: The rotational spectrum of nicotinic acid
- Basis-set convergence of correlated calculations on water
- Rotational spectroscopy meets theory.
- Ab initio force fields of glycine dipeptide in C5 and C7 conformations
- The alanine model dipeptide Ac-Ala-NH2 exists as a mixture of C7(eq) and C5 conformers.
- Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.
- A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies.
- Gas-phase IR spectroscopy of deprotonated amino acids.
- Shape of Glycine
- The singular gas-phase structure of 1-aminocyclopropanecarboxylic acid (Ac3c).
- Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches.
- Glycine-rich proteins
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- Liquid hot NAGMA cooled to 0.4 K: benchmark thermochemistry of a gas-phase peptide.
- Organic chemistry in Titan׳s upper atmosphere and its astrobiological consequences: I. Views towards Cassini plasma spectrometer (CAPS) and ion neutral mass spectrometer (INMS) experiments in space
- Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules.
- Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane and trans-2,3-dimethyloxirane
- Fourier Transform Microwave Spectroscopy of Ac-Ser-NH2: The Role of the Side Chain Interactions in Peptide Folding
- Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species.
- Reliable Vibrational Wavenumbers for C=O and N-H Stretchings of Isolated and Hydrogen-bonded Nucleic Acid Bases
- Molecular structure and spectroscopic signatures of acrolein: theory meets experiment.
- Picolinic and isonicotinic acids: a Fourier transform microwave spectroscopy study.
- Microsolvation of 2-thiouracil: molecular structure and spectroscopic parameters of the thiouracil-water complex.
- Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules.
- Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route.
- The CC/DFT Route towards Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as Case Study
- Accurate molecular structures of small- and medium-sized molecules
- Gas phase ultraviolet and infrared spectroscopy on a partial peptide of β2-adrenoceptor SIVSF-NH2 by a laser desorption supersonic jet technique.
- Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective
- State-of-the-art thermochemical and kinetic computations for astrochemical complex organic molecules: formamide formation in cold interstellar clouds as a case study
- Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study.
- On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane – tert-butyl alcohol cluster
- Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.
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