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Atomic Fluorescence Spectroscopy01:29

Atomic Fluorescence Spectroscopy

Atomic fluorescence spectroscopy (AFS) is an analytical technique that involves the electronic transitions of atoms in a flame, furnace, or plasma being excited by electromagnetic (EM) radiation. When these atoms absorb energy, they become excited and subsequently release energy as they return to their original state. This emitted light, or "fluorescence," is observed at a right angle to the incident beam. Both absorption and emission processes transpire at distinct wavelengths, which are...
Fluorescence and Phosphorescence: Instrumentation01:25

Fluorescence and Phosphorescence: Instrumentation

Fluorometers and spectrofluorometers are two types of instruments used for measuring molecular fluorescence. These instruments differ in how they select excitation and emission wavelengths and the type of light sources they utilize. Fluorometers use absorption interference filters to choose excitation and emission wavelengths. The excitation source in a fluorometer is typically a low-pressure mercury vapor lamp that emits intense lines distributed throughout the ultraviolet and visible regions.

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Updated: Jul 9, 2026

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
06:26

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry.

Ayesh Madushanka1, Chamindu Jayathilake2, Nipuni Premathilaka2

  • 1Department of Chemistry, Southern Methodist University, Dallas, Texas 75205, United States.

The Journal of Physical Chemistry. B
|July 8, 2026
PubMed
Summary
This summary is machine-generated.

This study identifies new defluorinase enzymes using computational methods, revealing conserved active-site interactions crucial for breaking persistent carbon-fluorine bonds and aiding bioremediation of pollutants like PFAS.

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Area of Science:

  • Biochemistry and Environmental Science
  • Computational Biology and Cheminformatics

Background:

  • Fluorinated organic compounds are persistent environmental pollutants due to the strong carbon-fluorine bond.
  • Enzymatic defluorination is rare and mechanistically complex, with fluoroacetate dehalogenase serving as a key model system.

Purpose of the Study:

  • To develop a multiscale computational framework for identifying and characterizing fluoroacetate dehalogenase-like enzymes.
  • To understand the mechanistic basis of C-F bond cleavage in defluorinase enzymes.
  • To discover novel defluorinase candidates across diverse bacterial lineages.

Main Methods:

  • Sequence-based screening to identify candidate proteins.
  • AlphaFold2 for high-confidence structural modeling.
  • Microsecond-scale molecular dynamics simulations for stability and active-site analysis.
  • QM/MM calculations and vibrational mode analysis for electronic structure and hydrogen-bonding interactions.

Main Results:

  • Identified 184 candidate proteins across nine bacterial classes, with 12 selected for detailed analysis.
  • Observed a conserved network of active-site interactions stabilizing substrate binding across systems.
  • Found specific homologues with geometries and hydrogen-bonding patterns similar to the reference enzyme.
  • Identified key interaction motifs differentiating active from inactive defluorinase homologues.

Conclusions:

  • The study provides a mechanistic basis for C-F bond activation in defluorinase enzymes.
  • Identified novel defluorinase candidates across multiple bacterial classes, suggesting a broader distribution of this activity.
  • Demonstrated the utility of integrated multiscale simulations for linking sequence diversity to catalytic function.
  • The findings support the discovery and engineering of defluorinases for bioremediation of fluorinated pollutants, including PFAS.