IMPLEMENTING MONTE CARLO METHOD TO GENERATE 3D MODEL OF PEGYLATED CARBON NANOTUBES

17th International Conference on Fundamental and Applied Aspects of Physical Chemistry (Proceedings, Volume I) (2024) [H-14-P, pp. 329-332] 

AUTHOR(S) / АУТОР(И): Ivan Bracanović , Aleksandar Krstić , Miljana Mirković , Ana Kalijadis , Mario Zlatović

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DOI: 10.46793/Phys.Chem24I.329B

ABSTRACT / САЖЕТАК:

In this paper, we describe using computational calculations in order to better understand carbon nanomaterials as drug carriers. The unique physicochemical properties of materials at the nanoscale have opened a plethora of opportunities for applications in the pharmaceutical and medical fields. To analyze drug loading, a 3D model is necessary, and a Monte Carlo simulation can be used to generate it. Monte Carlo simulations can predict the structure of polymer connected to the CNT, analyze the factors affecting it from a microscopic perspective and provide a basis for the structural design of carbon material. To extrapolate interactions that lead to its structure and analyze potential spots for drug carrier-drug interactions, this way generated model was analyzed in DS Visualizer. Results yielded a 3D model that can be used in further work for docking simulations of binding the drug molecules onto the carrier.

KEYWORDS / КЉУЧНЕ РЕЧИ:

ACKNOWLEDGEMENT / ПРОЈЕКАТ:

This work was supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia (grant no 451-03-66/2024-03/ 200017, topic number: 1702407).

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