Fragment-Based Quantum Mechanical Calculation of Excited-State Properties of Fluorescent RNAs.

ABSTRACT: Fluorescent RNA aptamers have been successfully applied to track and tag RNA in a biological system. However, it is still challenging to predict the excited-state properties of the RNA aptamer-fluorophore complex with the traditional electronic structure methods due to expensive computational costs. In this study, an accurate and efficient fragmentation quantum mechanical (QM) approach of the electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) scheme was applied for calculations of excited-state properties of the RNA aptamer-fluorophore complex. In this method, the excited-state properties were first calculated with one-body fragment quantum mechanics/molecular mechanics (QM/MM) calculation (the excited-state properties of the fluorophore) and then

SUBMITTER: Shen C 

PROVIDER: S-EPMC8727457 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature