A computational approach for modeling electronic circular dichroism of solvated chromophores.

ABSTRACT: The present study consists in a novel computational protocol to model the UV-circular dichroism spectra of solvated species. It makes use of quantum-chemical calculations on a series of conformations of a flexible chromophore or on a series of chromophore/solvent clusters extracted from molecular dynamic simulations. The protocol is described and applied to the aqueous cationic tripeptide GAG⁺ and to the aqueous neutral decapeptide (GVGVP)₂ . The protocol has proven able to: (i) properly consider the conformational motion of solute in the given environment; (ii) give the actual statistical weight of each conformational state; (iii) provide a reliable quantum mechanical method able to reproduce the spectral features. Temperature effects on conformations and spectral pr

SUBMITTER: Monti M 

PROVIDER: S-EPMC9825941 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature