Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods
Vincenzo Barone, Marco Fusè
Abstract
A general strategy for the accurate computation of conformational and spectroscopic properties of flexible molecules in the gas phase is applied to two representative proteinogenic amino acids with aromatic side chains, namely, phenylalanine and tyrosine. The main features of all the most stable conformers predicted by this computational strategy closely match those of the species detected in microwave and infrared experiments. Together with their intrinsic interest, the accuracy of the results obtained with reasonable computer times paves the route for accurate investigations of other flexible bricks of life.
Topics & Concepts
Conformational isomerismPhenylalanineTyrosineComputationComposite numberFunction (biology)Joint ventureGas phaseMoleculePhase (matter)Amino acidInfraredComputational chemistryChemistryMaterials scienceChemical physicsBiological systemComputer sciencePhysicsAlgorithmOpticsPhysical chemistryOrganic chemistryNuclear magnetic resonanceBiologyBusinessCommerceBiochemistryEvolutionary biologyMolecular Spectroscopy and StructureAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical Studies