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Author: Corrado Giannantoni

Affiliation: ENEA - Casaccia Research Center, Italy

ISBN: 978-989-674-019-1

Keyword(s): Protein folding, Complex systems dynamics, Traditional Differential Calculus (TDC), Incipient Differential Calculus (IDC), Molecular docking, Drug design.

Related Ontology Subjects/Areas/Topics: Bioinformatics ; Biomedical Engineering ; Pharmaceutical Applications

Abstract: The relevance of Protein Folding is widely recognized. It is also well-known, however, that it is one of the dynamic problems in TDC considered as being intractable. In addition, even in the case of solutions obtainable in reasonable computation time, these always present a “drift” between the foreseen behavior of the biological system analyzed and the corresponding experimental results. A drift which is much more marked as the order of the system increases. Both the “intractability” of the problem and the above-mentioned “drifts”, as well as the insolubility of the problem in explicit terms (or at least in a closed form), can be overcome by starting from a different gnoseological approach. This suggests a new definition of derivative, the “incipient” derivative. The solution to the “Three-body Problem” obtained by means of IDC, and its extension to any number of bodies, allows us to assert that the folding of even a macroscopic protein, such as dystrophin for example, made up of about 100,000 atoms, can be carried out in a few minutes, when the model is run on next generation computers (1 Petaflop). The same methodology can also be applied to both Molecular Docking and computer-aided Drug Design. (More)

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Paper citation in several formats:
Giannantoni C. and (2010). PROTEIN FOLDING, MOLECULAR DOCKING, DRUG DESIGN - The Role of the Derivative “Drift” in Complex Systems Dynamics.In Proceedings of the First International Conference on Bioinformatics - Volume 1: BIOINFORMATICS, (BIOSTEC 2010) ISBN 978-989-674-019-1, pages 193-199. DOI: 10.5220/0002763401930199

@conference{bioinformatics10,
author={Corrado Giannantoni},
title={PROTEIN FOLDING, MOLECULAR DOCKING, DRUG DESIGN - The Role of the Derivative “Drift” in Complex Systems Dynamics},
booktitle={Proceedings of the First International Conference on Bioinformatics - Volume 1: BIOINFORMATICS, (BIOSTEC 2010)},
year={2010},
pages={193-199},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0002763401930199},
isbn={978-989-674-019-1},
}

TY - CONF

JO - Proceedings of the First International Conference on Bioinformatics - Volume 1: BIOINFORMATICS, (BIOSTEC 2010)
TI - PROTEIN FOLDING, MOLECULAR DOCKING, DRUG DESIGN - The Role of the Derivative “Drift” in Complex Systems Dynamics
SN - 978-989-674-019-1
AU - Giannantoni, C.
PY - 2010
SP - 193
EP - 199
DO - 10.5220/0002763401930199

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