RESUMO
A simple MD-based protocol is presented to accurately predict both the sequence and order of disulfide bond formation in proteins containing multiple cysteine residues. It provides a detailed description of their dynamical and structural features, which can be used to perform ensemble-averaged ECD calculations. Plant cyclotides are used as model compounds.
Assuntos
Ciclotídeos/química , Cisteína/química , Dissulfetos/química , Dicroísmo Circular , Simulação de Dinâmica Molecular , Termodinâmica , Violaceae/químicaRESUMO
A simple IR and VCD spectra-structure relationship is proposed for the determination of the relative and absolute configurations of polyhydroxylated molecules using a series of styryl-pyrones as model compounds. Spectral signatures identified for free molecules and acetonide derivatives may be used for stereochemical assignments of related molecules without the aid of quantum-chemical calculations.