An international team of researchers from the University of Vienna has developed a groundbreaking method to measure partial charges in molecules directly. Published in Nature, their findings could change the way we understand molecular interactions and open doors in drug development and materials science.
What Are Partial Charges?
Electrostatic forces are at the core of how molecules interact. They are the attractive or repulsive forces that influence how molecules assemble and react. Partial charges refer to slight imbalances in electron distribution within a molecule. These charges are crucial; they impact chemical reactivity and biological functions. For example, how effectively a drug works in the body can depend on its partial charges. Until now, measuring these charges directly was not possible.
New Measuring Technique
Tim Grüne and Christian Schröder from the University of Vienna led the research to bridge this gap. They introduced a technique called electron diffraction. By directing a beam of electrons at a tiny crystal, they could observe changes in the electron beam, giving them clues about the partial charges of the atoms in the crystal.
Grüne explains, “Because electrons are charged, they are sensitive to the electrostatic potential within the crystal.” This new method uses advanced cameras developed at the Paul Scherrer Institute in Switzerland to capture these tiny deflections.
A More Accurate Approach
The researchers also employed a new analysis method called ionic scattering factor modeling (iSFAC). This technique models each atom as both neutral and charged, allowing them to quantify the partial charge for each atom based on experimental data. Christian Schröder mentions that prior methods relied heavily on computational estimates, which could lead to inconsistent results. This new approach provides a more accurate and direct link to the actual measurements.
Diverse Applications
To showcase their method’s versatility, the researchers tested various crystalline compounds. They studied everything from industrial catalysts like ZSM-5 to amino acids and even the antibiotic Ciprofloxacin, which is among the WHO’s essential medicines. Interestingly, their analysis revealed that the chloride ion in Ciprofloxacin carries about 40% of a full negative charge, highlighting how the molecular environment can impact charge distribution.
Implications for Pharmaceuticals and Material Design
This advancement has broad implications, especially in pharmaceuticals. The ability to measure partial charges directly can lead to the design of drugs that are more effective and have fewer side effects. It may also enhance the development of materials with specific properties tailored for various applications.
Recent trends suggest that the field of electron crystallography is on the rise, with increasing interest in measuring properties beyond atomic positions. As researchers continue to refine these techniques, the potential for innovation in both health and materials science grows stronger.
For more insights, you can check out the full study here.
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Ciprofloxacin, Crystallography, Diffraction, Electron, Heart, Molecule, Pharmaceuticals, Research
