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Molecules. 2019 Apr 30;24(9). pii: E1693. doi: 10.3390/molecules24091693.

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

Author information

1
Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2R3, Canada. aminpour@ualberta.ca.
2
Ingenuity Lab, Edmonton, AB T6G 2R3, Canada. aminpour@ualberta.ca.
3
Department of Oncology, University of Alberta, Edmonton, AB T6G 1Z2, Canada. aminpour@ualberta.ca.
4
Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2R3, Canada. chancellor@siu.edu.
5
Ingenuity Lab, Edmonton, AB T6G 2R3, Canada. chancellor@siu.edu.
6
Southern Illinois University, Carbondale, IL 62901, USA. chancellor@siu.edu.
7
Department of Oncology, University of Alberta, Edmonton, AB T6G 1Z2, Canada. jackt@ualberta.ca.
8
Department of Physics, University of Alberta, Edmonton, AB T6G 2E1, Canada. jackt@ualberta.ca.
9
Department of Mechanical Engineering and Aerospace Engineering (DIMEAS), Politecnico di Torino, 10129 Turin, Italy. jackt@ualberta.ca.

Abstract

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.

KEYWORDS:

DNA sequencing; biomaterial; drug discovery; molecular modeling

PMID:
31052253
DOI:
10.3390/molecules24091693
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