In silico Methods for Evaluating the Mode of Interaction of Nanoparticles with Molecular Target
Suraj N. Mali, Jorddy Neves Cruz, Akshay R. Yadav
An essential tool for structure-based drug design is molecular docking. As mentioned at the outset, docking aims to anticipate the most advantageous ligand-target spatial arrangement and quantify the associated complex free energy. However, precise scoring systems are still difficult to come across. This chapter overviews current molecular docking techniques and their uses in nanostructures.
Keywords
Nanoparticle, Docking, in silico, Drug Design, Methodologies
Published online , 14 pages
Citation: Suraj N. Mali, Jorddy Neves Cruz, Akshay R. Yadav, In silico Methods for Evaluating the Mode of Interaction of Nanoparticles with Molecular Target, Materials Research Proceedings, Vol. 145, pp 236-249, 2023
DOI: https://doi.org/10.21741/9781644902370-9
Part of the book on Nanobiomaterials
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