The Assembly of a Computing Platform for Studying Protein Inhibitors Against COVID-19 Replication
22nd International Conference on Computational Science and Its Applications , ICCSA 2022
; 13382 LNCS:264-274, 2022.
Article
in English
| Scopus | ID: covidwho-2013919
ABSTRACT
A new highly efficient GPU-equipped computing platform for studying the molecular inhibition mechanisms of the Sars-Cov-2 virus by natural compounds and aptamers has been installed and configured. Studies will be carried out by means of molecular dynamics methods and programs. For this reason, we have assembled specific hardware components into a 4U rack, together with a NVIDIA RTX 3060 GPU for speeding up molecular dynamics calculations and visualizing their outcomes. In fact, not only computational resources, in terms of computing power and execution times, are needed by molecular dynamics programs adopted by us, but also a system allowing the rendering and visualization of large biomolecules and their trajectories, such as viruses and proteins, represents a key factor for our work. Details about platform implementation and preliminary tests carried out are discussed. © 2022, The Author(s), under exclusive license to Springer Nature Switzerland AG.
3D rendering; Covid-19; GPU; Molecular dynamics; Sars-Cov-2; Computational chemistry; Computing power; Graphics processing unit; Proteins; Rendering (computer graphics); Three dimensional computer graphics; Viruses; 3-D rendering; Aptamers; Computing platform; Dynamic programs; Inhibition mechanisms; Molecular inhibition; Natural compounds; Protein inhibitors; Sar-cov-2
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Collection:
Databases of international organizations
Database:
Scopus
Language:
English
Journal:
22nd International Conference on Computational Science and Its Applications , ICCSA 2022
Year:
2022
Document Type:
Article
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