# PROTEIN FOLDING, MOLECULAR DOCKING, DRUG DESIGN - The Role of the Derivative “Drift” in Complex Systems Dynamics

### Corrado Giannantoni

#### 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.

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#### Paper Citation

#### in Harvard Style

Giannantoni C. (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

#### in Bibtex Style

@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},

}

#### in EndNote Style

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