Publications by Natalia Nagornova

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The three-dimensional (3D) structures of proteins and peptides in vivo largely determine their biological functions. In vitro these native structures and their heterogeneity reflect a subtle balance between noncovalent intramolecular interactions and those ...

Dimethylaminonitrene complexes of IMesM+ (IMes = 1,3-bis(2,4,6-trimethylphenyl)- imidazol-2-ylidene; M = Cu, Ag, Au) were prepared in the gas phase and structurally characterized by high-resolution infrared spectroscopy of the cold species, ion-molecule re ...

Characterization of native structures of proteins in the gas phase remains challenging due to the unpredictable conformational changes the molecules undergo during desolvation and ionization. We spectroscopically studied cryogenically cooled protonated pro ...

We have measured a vibrationally-resolved UV spectrum of doubly-protonated gramicidin S (GS) in the gas phase and, subsequently, a highly-resolved, conformer-specific infrared spectra in the 6 μm fingerprint region, using a cold ion trap in combination wit ...

The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

The early stages of fibril formation are difficult to capture in solution. We use cold-ion spectroscopy to examine an 11-residue peptide derived from the protein transthyretin and clusters of this fibre-forming peptide containing up to five units in the ga ...

We describe the facilities for ultraviolet studies in the femtosecond to nanosecond time domain. These facilities consist of: i) a set-up for deep-ultraviolet spectroscopy in the 260–380 nm range in both pump and probe pulses for transient absorption/refle ...

Studying solvation of a large molecule on an atomic level is challenging because of the transient character and inhomogeneity of hydrogen bonding in liquid water. We studied water clusters of a protonated macrocyclic decapeptide, gramicidin S, which were p ...

We benchmark the performance of various computational approaches, ranging from the classical nonpolarizable force fields AMBER FF96 and FF99SB, the polarizable force fields AMBER FF02polEP and AMOEBAbio09 to the semiempirical DFT method SCC-DFTB. The test ...

Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculat- ed from first- principles and measured in a wide spectral range using infr ...

Food and beverage production generates enormous amounts of spent residues in the form of pomaces, pulps, grains, skins, seeds, etc. Although these sidestreams remain nutritious, their conversion to foods can be complicated by issues of digestibility and pr ...

The evolution of charge carriers in photoexcited room temperature ZnO nanoparticles in solution is investigated using ultrafast ultraviolet photoluminescence spectroscopy, ultrafast Zn K-edge absorption spectroscopy, and ab initio molecular dynamics (MD) s ...

Because of both experimental and computational challenges, protonated tryptophan has remained the last aromatic amino acid for which the intrinsic structures of low-energy conformers have not been unambiguously solved. The IR-IR UV hole-burning spectroscop ...

Natalia Nagornova

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Cold Ion Spectroscopy of Biological Molecules in the Gas Phase

Structure and Bonding of Isoleptic Coinage Metal (Cu, Ag, Au) Dimethylaminonitrenes in the Gas Phase

Tracking local and global structural changes in a protein by cold ion spectroscopy

Highly-resolved Spectra of Gas-phase Gramicidin S: A Benchmark for Peptide Structure Calculations

A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

Exploring the Mechanism of IR–UV Double-Resonance for Quantitative Spectroscopy of Protonated Polypeptides and Proteins

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

Initial Steps of Amyloidogenic Peptide Assembly Revealed by Cold-Ion Spectroscopy

The LOUVRE Laboratory: State-of-the-Art Ultrafast Ultraviolet Spectroscopies for Molecular and Materials Science

Interplay of Intra- and Intermolecular H-Bonding in a Progressively Solvated Macrocyclic Peptide

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

Conformational Structures of a Decapeptide Validated by First Principles Calculations and Cold Ion Spectroscopy

Waste-to-Taste: Transforming Wet Byproducts of the Food Industry into New Nutritious Foods

Cold Ion Spectroscopy Reveals the Intrinsic Structure of a Decapeptide

Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles

Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan