in spectra




in crystal

 X-ray diffraction,



in silico

bio-informatics, applied QM,

molecular modeling,...


in vivo/in vitro

biotechnology, protein production, 

preparative work, classical synthesis,..


Csoport 2024.Aprilis

The Hun-Ren-ELTE Molecular Modelling Research Group and the Structural Chemistry and Biology Laboratory are located at the Institute of Chemistry, Faculty of Natural Sciences, Eötvös Loránd University. We collaborate with many national and international structural research groups in various fields of organic- and peptide-chemistry, molecular biology and biochemistry to better understand the wonderful but hidden world of the microcosm. We operate and develop a synthetic platform including a system for the synthesis of polypeptides and protein domains based on flow chemistry, and a fermentor reactor for the production of partially unlabelled and partially 15N-and 13C-isotopically labelled proteins.
Our topics include spatially oriented projects such as foldamer research, understanding self-assembled and reversible amyloid formation, total synthesis of non-natural amino acids and sugar amino acids and chemical synthesis of polypeptides and protein domains. We also have projects to produce drugs and molecules as potential lead compounds related to diseases. These include a deeper understanding of the molecular basis of Alzheimer's disease, the kRas signalling protein that plays an important role in tumour diseases, the mechanism of antibiotics and a deeper understanding of certain drug-drug interactions. Our protein modelling work has also successfully addressed bioinformatics, molecular modelling, drug design and applied quantum chemistry challenges. Over the last decade, we have led several ELTE-centred collaborations and tenders to exploit the potential of important high-resolution structural tools such as NMR spectroscopy, X-ray crystallography and cryo-electron microscopy at the highest level and efficiently, to share our knowledge with others and to collaborate with industrial partners. (MedInProt, HunProtExc, or the Level Plus Programmes of Excellence, iNEXT-Discovery H-2020, etc.) Our open-minded, enthusiastic team welcomes students and is happy to cooperate with all interested researchers.


Csoport 1


  • Our new paper is out!

    We have moved to a higher level! :)
    We have published another communication on flow peptide chemistry. The synthesis of looonger polypeptides (58-76 aa.) has been achieved using an HPLC-based apparatus.
    Keep calm and make SPF! ;)

    Synthesis of small protein domains by automated flow chemistry

  • Design and Characterization of a Multistage Peptide-Based Vaccine Platform to Target Mycobacterium tuberculosis Infection

    In our recent collaborative article, we described the design and development of an immunogenic, self-adjuvanting, multistage vaccine platform against Mycobacterium tuberculosis (Mtb), obtained by combining the synthesis of a multiepitope lipopeptide with chemoselective ligation.


  • Amide isomerization pathways: Electronic and structural background of protonation- and deprotonation-mediated cis-trans interconversions

    In this article a possible reaction route for the cis-trans isomerization of non-proline (Xxx-nonPro) peptide bonds is described via protonation using DFT and coupled cluster computational results.

    Graphical Abstract (003)

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Recent Publications