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Quantum Chemical Calculations on Small Protein Models

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Protein Modelling

Abstract

After the definition of the peptide bond and its strength, as measured by its amidicity values the Ramachandran type potential energy surface (PES) of the backbone was investigated. Various alternatives, such as fitting mathematical functions the PES and its toroidal representation were discussed. A brief review of small peptides and oligopeptides was presented from a historic point of view. Peptide radicals as the cause of aging and numerous diseases were also outline. Finally it was concluded that the ultimate peptide and protein folding problem can be expected only after the chemical problem is rephrased as a mathematical problem.

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Acknowledgments

This work was supported by grants from the Hungarian Scientific Research Fund (grant numbers: OTKA NK101072 and TÁMOP-4.2.2.A-11/1/KONV-2012-0047. TÁMOP-4.2.1.B-09/1/KMR). This work was also supported by the following NDA grants: TÁMOP-4.2.2.C-11/1/KONV-2012-0010, TÁMOP-4.2.2.A-11/1/KONV-2012-0047. The authors thank M. Labádi and L. Müller for the administration of the computer clusters used for this work. Technical assistances of Anita Rágyanszki, Klára Gerlei, Kyungseop Lee and Csaba Hatvani are greatly appreciated.

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Authors and Affiliations

  1. MTA-ELTE Protein Modelling Research Group Pázmány, Péter sétány, 1/A H-1117, Budapest, Hungary

    Imre Jákli & András Perczel

  2. Laboratory of Structural Chemistry and Biology, Institute of Chemistry, ELTE, Pázmány Péter sétány, 1/A H-1117, Budapest, Hungary

    András Perczel

  3. Department of Chemical Informatics, University of Szeged, Boldogasszony sgt. 6, H-6725, Szeged, Hungary

    Béla Viskolcz & Imre G. Csizmadia

  4. Department of Chemistry, University of Toronto, M5S 3H6, Toronto, ON, Canada

    Imre G. Csizmadia

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  1. Imre Jákli
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  4. Imre G. Csizmadia
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Correspondence to Imre Jákli .

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  1. Chemistry Department, Eotvos Lorand University, Budapest, Hungary

    Gábor Náray-Szabó

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Jákli, I., Perczel, A., Viskolcz, B., Csizmadia, I.G. (2014). Quantum Chemical Calculations on Small Protein Models. In: Náray-Szabó, G. (eds) Protein Modelling. Springer, Cham. https://doi.org/10.1007/978-3-319-09976-7_2

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