Electrostatic Spectral Tuning Maps for Biological Chromophores
| Autor: | Mohammad Pabel Kabir, Yoelvis Orozco-Gonzalez, Samer Gozem |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
010304 chemical physics Surface Properties Point particle Green Fluorescent Proteins Static Electricity Van der Waals surface Chromophore 010402 general chemistry Electrostatics 01 natural sciences Molecular physics Potential energy Spectral line 0104 chemical sciences Surfaces Coatings and Films Amino Acids Aromatic symbols.namesake Excited state 0103 physical sciences Materials Chemistry symbols Quantum Theory Physical and Theoretical Chemistry Excitation |
| Zdroj: | The Journal of Physical Chemistry B. 123:4813-4824 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/acs.jpcb.9b00489 |
| Popis: | The mechanism by which the absorption wavelength of a molecule is modified by a protein is known as spectral tuning. Spectral tuning is often achieved by electrostatic interactions that stabilize/destabilize or modify the shape of the excited and ground-state potential energy surfaces of the chromophore. We present a protocol for the construction of three-dimensional "electrostatic spectral tuning maps" that describe how vertical excitation energies in a chromophore are influenced by nearby charges. The maps are built by moving a charge on the van der Waals surface of the chromophore and calculating the change in its excitation energy. The maps are useful guides for protein engineering of color variants, for interpreting spectra of chromophores that act as probes of their environment, and as starting points for further quantum mechanical/molecular mechanical studies. The maps are semiquantitative and can approximate the magnitude of the spectral shift induced by a point charge at a given position with respect to the chromophore. We generate and discuss electrostatic spectral tuning maps for model chromophores of photoreceptor proteins, fluorescent proteins, and aromatic amino acids. Such maps may be extended to other properties such as oscillator strengths, absolute energies (stability), ionization energies, and electron affinities. |
| Databáze: | OpenAIRE |
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