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Open AccessReview

An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications

by Maral Aminpour 1,2,3,*, Carlo Montemagno 1,2,4,† and Jack A. Tuszynski 3,5,6
1
Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2R3, Canada
2
Ingenuity Lab, Edmonton, AB T6G 2R3, Canada
3
Department of Oncology, University of Alberta, Edmonton, AB T6G 1Z2, Canada
4
Southern Illinois University, Carbondale, IL 62901, USA
5
Department of Physics, University of Alberta, Edmonton, AB T6G 2E1, Canada
6
Department of Mechanical Engineering and Aerospace Engineering (DIMEAS), Politecnico di Torino, 10129 Turin, Italy
*
Author to whom correspondence should be addressed.
Deceased.
Molecules 2019, 24(9), 1693; https://doi.org/10.3390/molecules24091693
Received: 21 March 2019 / Revised: 17 April 2019 / Accepted: 23 April 2019 / Published: 30 April 2019
(This article belongs to the Special Issue Computational Approaches for Drug Discovery)
In this paper we review the current status of high-performance computing applications in the general area of drug discovery. We provide an introduction to the methodologies applied at atomic and molecular scales, followed by three specific examples of implementation of these tools. The first example describes in silico modeling of the adsorption of small molecules to organic and inorganic surfaces, which may be applied to drug delivery issues. The second example involves DNA translocation through nanopores with major significance to DNA sequencing efforts. The final example offers an overview of computer-aided drug design, with some illustrative examples of its usefulness. View Full-Text
Keywords: molecular modeling; biomaterial; DNA sequencing; drug discovery molecular modeling; biomaterial; DNA sequencing; drug discovery
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MDPI and ACS Style

Aminpour, M.; Montemagno, C.; Tuszynski, J.A. An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications. Molecules 2019, 24, 1693.

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