Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Chong Shu, Zhongming Jiang, Małgorzata Biczysko
Topics & Concepts
Basis setConformational isomerismMaxima and minimaComputational chemistryChemistryReference dataHybrid functionalPotential energyBond lengthGlycineAmino acidMoleculePhysicsDensity functional theoryMathematicsCrystallographyAtomic physicsComputer scienceCrystal structureData miningOrganic chemistryBiochemistryMathematical analysisAdvanced Chemical Physics StudiesMass Spectrometry Techniques and ApplicationsSpectroscopy and Quantum Chemical Studies