A new Hungarian method may aid protein research

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structures made up of amino acids that are essential for many biological processes within organisms. The new Hungarian method, LoCoHD, adds a unique approach to protein research by considering the chemical information of atoms in addition to their positions. This innovation opens up new possibilities for computer-assisted protein structure comparison, potentially leading to breakthroughs in understanding protein functions and interactions.

The figure shows the step-by-step process of calculating the LoCoHD score for a given pair of anchors. The chemical resolution is given by the primitive typing scheme, which is used to convert the real structure into a structure of primitive atoms (left). Then, by selecting two anchor atoms from the two primitive structures to be compared (in the middle, in green and turquoise), a number between 0 and 1 can be calculated using the formula seen above. Credit: Eötvös Loránd University

In a paper recently published in Nature Communications, the HUN-REN-ELTE Protein Modeling Research Group (Institute of Chemistry) has laid the foundations for a mathematical method, allowing the computer-assisted comparison of the three-dimensional structures of proteins. The method is unique in that while the alternatives available so far only took into account the position of the atoms, the new technique, called LoCoHD (Local Composition Hellinger Distance), also includes the chemical information of the atoms.

Proteins are

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