Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence.

ABSTRACT: Flavin-based fluorescent proteins are a class of fluorescent reporters derived from light, oxygen, and voltage (LOV) sensing proteins. Through mutagenesis, natural LOV proteins have been engineered to obtain improved fluorescence properties. In this study, we combined extended classical Molecular Dynamics simulations and multiscale Quantum Mechanics/Molecular Mechanics methods to clarify the relationship between structural and dynamic changes induced by specific mutations and the spectroscopic response. To reach this goal we compared two LOV variants, one obtained by the single mutation needed to photochemically inactivate the natural system, and the other (iLOV) obtained through additional mutations and characterized by a significantly improved fluorescence. Our simulations confirmed the

SUBMITTER: Cardoso Ramos F 

PROVIDER: S-EPMC7917436 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature