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 …

Benchmark structures and conformational landscapes of amino acids in the gas phase: A joint venture of machine learning, quantum chemistry, and rotational …

V Barone, M Fusè, F Lazzari… - Journal of Chemical …, 2023 - ACS Publications
The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …

Investigations on isolated peptides by combined IR/UV spectroscopy in a molecular beam–structure, aggregation, solvation and molecular recognition

K Schwing, M Gerhards - International Reviews in Physical …, 2016 - Taylor & Francis
The well-known correlation between structure and functionality has motivated generations of
scientists to intensively investigate the structural behaviour of peptide and protein systems …

Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods

V Barone, M Fusè - The Journal of Physical Chemistry A, 2023 - ACS Publications
A general strategy for the accurate computation of conformational and spectroscopic
properties of flexible molecules in the gas phase is applied to two representative …

Ribose found in the gas phase

EJ Cocinero, A Lesarri, P Écija… - Angewandte Chemie …, 2012 - Wiley Online Library
Sugars are clearly of biochemical interest as cellular energy fuels, metabolic intermediates,
mediators of cellular interactions, or structural building blocks. Recently the interest in …

Seven conformers of l-threonine in the gas phase: a LA-MB-FTMW study

JL Alonso, C Pérez, ME Sanz, JC López… - Physical Chemistry …, 2009 - pubs.rsc.org
Rotational spectroscopy in combination with molecular beams and laser ablation (laser-
ablation molecular-beam Fourier transform microwave (LA-MB-FTMW) spectroscopy) has …

Revealing the multiple structures of serine

S Blanco, ME Sanz, JC López, JL Alonso - Proceedings of the National …, 2007 - pnas.org
We explored the conformational landscape of the proteinogenic amino acid serine [CH2OH
CH (NH2) COOH] in the gas phase. Solid serine was vaporized by laser ablation, expanded …

Toward accurate yet effective computations of rotational spectroscopy parameters for biomolecule building blocks

V Barone, S Di Grande, C Puzzarini - Molecules, 2023 - mdpi.com
The interplay of high-resolution rotational spectroscopy and quantum-chemical
computations plays an invaluable role in the investigation of biomolecule building blocks in …

DFT meets wave-function methods for accurate structures and rotational constants of histidine, tryptophan, and proline

V Barone, LM Uribe Grajales, S Di Grande… - The Journal of …, 2023 - ACS Publications
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 …

[PDF][PDF] Conformations of c-aminobutyric acid (GABA): the role of the n! p* interaction

S Blanco, JC López, S Mata, JL Alonso - Angew Chem Int Ed, 2010 - academia.edu
Susana Blanco, Juan C. López,* Santiago Mata, and JosØ L. Alonso g-Aminobutyric acid
(GABA) is arguably the most important inhibitory neurotransmitter in the brain and …