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

被引：91

作者：

Aminpour, Maral ^{[1
,2
,3
]}

Montemagno, Carlo ^{[1
,2
,4
]}

Tuszynski, Jack A. ^{[3
,5
,6
]}

机构：

[1] Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB T6G 2R3, Canada

[2] Ingenu Lab, Edmonton, AB T6G 2R3, Canada

[3] Univ Alberta, Dept Oncol, Edmonton, AB T6G 1Z2, Canada

[4] Southern Illinois Univ, Carbondale, IL 62901 USA

[5] Univ Alberta, Dept Phys, Edmonton, AB T6G 2E1, Canada

[6] Politecn Torino, Dept Mech Engn & Aerosp Engn DIMEAS, I-10129 Turin, Italy

来源：

MOLECULES | 2019年 / 24卷 / 09期

基金：

加拿大自然科学与工程研究理事会;

关键词：

molecular modeling; biomaterial; DNA sequencing; drug discovery; SINGLE-STRANDED-DNA; FREE-ENERGY PERTURBATION; BINDING FREE-ENERGIES; AUREUS ALPHA-TOXIN; DYNAMICS SIMULATIONS; AB-INITIO; FORCE-FIELD; NONNUCLEOSIDE INHIBITORS; GOLD NANOPARTICLES; SURFACE INTERACTION;

D O I：

10.3390/molecules24091693

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

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.

引用

页数：30

共 206 条

[1] Accelerating drug discovery through tight integration of expert molecular design and predictive scoring [J].