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

Molecules

Maral Aminpour¹  Carlo Montemagno¹  JackA. Tuszynski² 

[1] Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2R3, Canada;Department of Oncology, University of Alberta, Edmonton, AB T6G 1Z2, Canada;

关键词: molecular modeling;    biomaterial;    DNA sequencing;    drug discovery;   

DOI  :  10.3390/molecules24091693

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown