Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes

Author(s)

Richard Jacobi, David Hernandez-Castillo, Novitasari Sinambela, Julian Boesking, Andrea Pannwitz, Leticia Gonzalez

Abstract

Calculations of Fo''rster Resonance Energy Transfer (FRET) often neglect the influence of different chromophore orientations or changes in the spectral overlap. In this work, we present two computational approaches to estimate the energy transfer rate between chromophores embedded in lipid bilayer membranes. In the first approach, we assess the transition dipole moments and the spectral overlap by means of quantum chemical calculations in implicit solvation, and we investigate the alignment and distance between the chromophores in classical molecular dynamics simu-lations. In the second, all properties are evaluated integrally with hybrid quantum mechanical/molecular mechanics (QM/MM) calculations. Both approaches come with advantages and drawbacks, and despite the fact that they do not agree quantitatively, they provide complementary insights on the different factors that influence the FRET rate. We hope that these models can be used as a basis to optimize energy transfers in nonisotropic media.

Organisation(s)

Department of Theoretical Chemistry, Research Platform Accelerating Photoreaction Discovery

External organisation(s)

Universität Ulm, Vienna Doctoral School in Chemistry (DoSChem)

Journal

The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

Volume

126

Pages

8070–8081

No. of pages

12

ISSN

1089-5639

DOI

https://doi.org/10.1021/acs.jpca.2c04524

Publication date

10-2022

Peer reviewed

Yes

Austrian Fields of Science 2012

104017 Physical chemistry

Keywords

ASJC Scopus subject areas

Physical and Theoretical Chemistry

Portal url

https://ucrisportal.univie.ac.at/en/publications/237461d5-cf70-421f-a6de-2372d26fddd8