Neutral peptides in the gas phase: conformation and aggregation issues
E Gloaguen, M Mons, K Schwing… - Chemical Reviews, 2020 - ACS Publications
Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: a Joint Venture of Machine Learning, Quantum Chemistry, and Rotational …
The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …
integration of high resolution spectroscopy and quantum mechanical computations. We …
Microwave spectroscopy of biomolecular building blocks
JL Alonso, JC López - Gas-Phase IR Spectroscopy and Structure of …, 2015 - Springer
Microwave spectroscopy, considered as the most definitive gas phase structural probe, is
able to distinguish between different conformational structures of a molecule, because they …
able to distinguish between different conformational structures of a molecule, because they …
The world of non-covalent interactions: 2006
P Hobza, R Zahradník… - Collection of …, 2006 - cccc.uochb.cas.cz
The review focusses on the fundamental importance of non-covalent interactions in nature
by illustrating specific examples from chemistry, physics and the biosciences. Laser …
by illustrating specific examples from chemistry, physics and the biosciences. Laser …
Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods
A general strategy for the accurate computation of conformational and spectroscopic
properties of flexible molecules in the gas phase is applied to two representative …
properties of flexible molecules in the gas phase is applied to two representative …
Infrared spectroscopy of hydrated amino acids in the gas phase: protonated and lithiated valine
A Kamariotis, OV Boyarkin, SR Mercier… - Journal of the …, 2006 - ACS Publications
We report here infrared spectra of protonated and lithiated valine with varying degrees of
hydration in the gas phase and interpret them with the help of DFT calculations at the …
hydration in the gas phase and interpret them with the help of DFT calculations at the …
Accurate structures and spectroscopic parameters of α, α-dialkylated α-amino acids in the gas-phase: a joint venture of DFT and wave-function composite methods
V Barone - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Accurate computations of structural, conformational and spectroscopic properties in the gas
phase have been performed for two α, α-dialkylated α-amino acids, namely aminoisobutyric …
phase have been performed for two α, α-dialkylated α-amino acids, namely aminoisobutyric …
[HTML][HTML] Toward accurate yet effective computations of rotational spectroscopy parameters for biomolecule building blocks
The interplay of high-resolution rotational spectroscopy and quantum-chemical
computations plays an invaluable role in the investigation of biomolecule building blocks in …
computations plays an invaluable role in the investigation of biomolecule building blocks in …
Seven conformers of l-threonine in the gas phase: a LA-MB-FTMW study
Rotational spectroscopy in combination with molecular beams and laser ablation (laser-
ablation molecular-beam Fourier transform microwave (LA-MB-FTMW) spectroscopy) has …
ablation molecular-beam Fourier transform microwave (LA-MB-FTMW) spectroscopy) has …
DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline
A new computational strategy has been applied to the conformational and spectroscopic
properties in the gas phase of amino acids with very distinctive features, ranging from …
properties in the gas phase of amino acids with very distinctive features, ranging from …