Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer

2018 ◽  
Vol 20 (10) ◽  
pp. 6860-6867 ◽  
Author(s):  
Cunlan Guo ◽  
Soumyajit Sarkar ◽  
Sivan Refaely-Abramson ◽  
David A. Egger ◽  
Tatyana Bendikov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Energy Levels ◽  
Peptide Binding ◽  
Molecular Orbitals ◽  
Gold Substrate ◽  
Adsorbed Monolayer

UPS and DFT reveal how frontier energy levels and molecular orbitals of peptides are modified upon peptide binding to a gold substrate.

scholarly journals A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase

2021 ◽  
Author(s):  
Elena Molteni ◽  
Giuseppe Mattioli ◽  
Paola Alippi ◽  
Lorenzo Avaldi ◽  
Paola Bolognesi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Systematic Study ◽  
Energy Levels ◽  
Electronic Energy ◽  
Photoelectron Spectra ◽  
Electronic Energy Levels ◽  
Valence Electronic Structure

The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) cyclic Glycine-Phenylalanine, Tryptophan-Tyrosine and Tryptophan-Tryptophan dipeptides are investigated with a joint experimental and theoretical ap- proach. Experimentally, valence photoelectron spectra in...

The Fock Matrix Analysis for Atomic Orbitals in Molecular Orbitals II. The Electronic Structure of N2Molecules

2008 ◽  
Vol 55 (1) ◽  
pp. 97-102 ◽  
Author(s):  
Wen-Yi Hsu ◽  
Hsing-Yi Lee ◽  
Shao-Pin Wang ◽  
Tse-Chiang Chang
Keyword(s):  
Electronic Structure ◽  
Molecular Orbitals ◽  
Matrix Analysis ◽  
Atomic Orbitals

The phenylsulfenium cation: Electronic structure and gas-phase reactivity

1999 ◽  
Vol 40 (33) ◽  
pp. 6073-6076 ◽  
Author(s):  
Olga Bortolini ◽  
Alessandra Guerrini ◽  
Vittorio Lucchini ◽  
Giorgio Modena ◽  
Lucia Pasquato
Keyword(s):  
Electronic Structure ◽  
Gas Phase

scholarly journals Diastereo-specific conformational properties of neutral, protonated and radical cation forms of (1R,2S)-cis- and (1R,2R)-trans-amino-indanol by gas phase spectroscopy

2015 ◽  
Vol 17 (39) ◽  
pp. 25809-25821 ◽  
Author(s):  
Aude Bouchet ◽  
Johanna Klyne ◽  
Giovanni Piani ◽  
Otto Dopfer ◽  
Anne Zehnacker
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Radical Cation ◽  
Amino Alcohol ◽  
Uv Spectroscopy ◽  
Conformational Properties ◽  
Gas Phase Spectroscopy ◽  
Ir And Uv Spectroscopy

The effects of ionisation and protonation on the geometric and electronic structure of a prototypical aromatic amino-alcohol with two chiral centres are revealed by IR and UV spectroscopy.

A semiempirical linear combination of molecular orbitals method for calculating the electronic structure of complex molecules

1984 ◽  
Vol 24 (5) ◽  
pp. 665-671
Author(s):  
O. V. Sizova ◽  
V. I. Baranovskii ◽  
G. B. Perminova ◽  
N. V. Ivanova
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Molecular Orbitals ◽  
Complex Molecules

scholarly journals Exploring the conformational landscape of a lanthipeptide synthetase using native mass spectrometry

2020 ◽  
Author(s):  
Nuwani W. Weerasinghe ◽  
Yeganeh Habibi ◽  
Kevin A. Uggowitzer ◽  
Christopher J. Thibodeaux
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Conformational Changes ◽  
Ion Mobility ◽  
Peptide Binding ◽  
Native Mass Spectrometry ◽  
Order Structure ◽  
Conformational Sampling ◽  
Precursor Peptide ◽  
Conformational Landscape

AbstractLanthipeptides are ribosomally-synthesized and post-translationally modified peptide (RiPP) natural products that are biosynthesized in a multistep maturation process by enzymes (lanthipeptide synthetases) that possess relaxed substrate specificity. Recent evidence has suggested that some lanthipeptide synthetases are structurally dynamic enzymes that are allosterically activated by precursor peptide binding, and that conformational sampling of the enzyme-peptide complex may play an important role in defining the efficiency and sequence of biosynthetic events. These “biophysical” processes, while critical for defining the activity and function of the synthetase, remain very challenging to study with existing methodologies. Herein, we show that native nanoelectrospray ionization coupled to ion mobility mass spectrometry (nanoESI-IM-MS) provides a powerful and sensitive means for investigating the conformational landscapes and intermolecular interactions of lanthipeptide synthetases. Namely, we demonstrate that the class II lanthipeptide synthetase (HalM2) and its non-covalent complex with the cognate HalA2 precursor peptide can be delivered into the gas phase in a manner that preserves native structures and intermolecular enzyme-peptide contacts. Moreover, gas phase ion mobility studies of the natively-folded ions demonstrate that peptide binding and mutations to dynamic structural elements of HalM2 alter the conformational landscape of the enzyme, and that the precursor peptide itself exhibits higher order structure in the mass spectrometer. Cumulatively, these data support previous claims that lanthipeptide synthetases are structurally dynamic enzymes that undergo functionally relevant conformational changes in response to precursor peptide binding. This work establishes nanoESI-IM-MS as a versatile approach for unraveling the relationships between protein structure and biochemical function in RiPP biosynthetic systems.

The Electronic Structure and Localized Molecular Orbitals in S4N4 by the CNDO/BW Theory

1975 ◽  
Vol 53 (9) ◽  
pp. 1343-1347 ◽  
Author(s):  
M. S. Gopinathan ◽  
M. A. Whitehead
Keyword(s):  
Electronic Structure ◽  
Experimental Studies ◽  
Molecular Orbitals ◽  
Electron Delocalization ◽  
Localized Molecular Orbitals

The energies calculated for tetranitrogen tetrasulfide, S4N4, by the CNDO/BW theory favor a structure with coplanar nitrogen atoms and not a structure with coplanar sulfur atoms. Both structures have been proposed from experimental studies. Localized molecular orbitals are calculated for S4N4 and used to choose the appropriate Lewis structure for the molecule. The hybridization at the nitrogen and sulfur atoms is discussed. There is electron delocalization in the molecule, the S—N bond is a bent bond involving pure p-orbitals on the sulfur and nitrogen atoms and there is a pure p-bent bond between the sulfur atoms on the same side of the coplanar nitrogen atoms. There is no N—N bond in S4N4.

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