Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes. 2022

Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090Vienna, Austria.

Calculations of Förster 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 simulations. 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.

UI MeSH Term Description Entries
D008051 Lipid Bilayers Layers of lipid molecules which are two molecules thick. Bilayer systems are frequently studied as models of biological membranes. Bilayers, Lipid,Bilayer, Lipid,Lipid Bilayer
D011789 Quantum Theory The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E Quantum Theories,Theories, Quantum,Theory, Quantum
D056004 Molecular Dynamics Simulation A computer simulation developed to study the motion of molecules over a period of time. Molecular Dynamics Simulations,Molecular Dynamics,Dynamic, Molecular,Dynamics Simulation, Molecular,Dynamics Simulations, Molecular,Dynamics, Molecular,Molecular Dynamic,Simulation, Molecular Dynamics,Simulations, Molecular Dynamics
D031541 Fluorescence Resonance Energy Transfer A type of FLUORESCENCE SPECTROSCOPY using two FLUORESCENT DYES with overlapping emission and absorption spectra, which is used to indicate proximity of labeled molecules. This technique is useful for studying interactions of molecules and PROTEIN FOLDING. Forster Resonance Energy Transfer

Related Publications

Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
September 2010, Biochimica et biophysica acta,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
January 2018, Journal of fluorescence,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
May 2004, Physical review letters,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
December 2010, The journal of physical chemistry. B,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
January 2023, Methods in enzymology,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
August 2012, Journal of biomedical optics,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
August 2015, Analytical chemistry,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
November 2012, International journal of molecular sciences,
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
August 2022, Advanced science (Weinheim, Baden-Wurttemberg, Germany),
Richard Jacobi, and David Hernández-Castillo, and Novitasari Sinambela, and Julian Bösking, and Andrea Pannwitz, and Leticia González
January 2019, Methods in molecular biology (Clifton, N.J.),
Copied contents to your clipboard!