Proceedings of the 1st International Conference on Contemporary Risk Studies, ICONIC-RS 2022, 31 March-1 April 2022, South Jakarta, DKI Jakarta, Indonesia

Research Article

Efficient Computational Chemistry Protocol Implementations for Chemical Research in Pandemic Situation

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  • @INPROCEEDINGS{10.4108/eai.31-3-2022.2320672,
        author={Aditya Wibawa Sakti and Nila  Tanyela},
        title={Efficient Computational Chemistry Protocol Implementations for Chemical Research in Pandemic Situation},
        proceedings={Proceedings of the 1st International Conference on Contemporary Risk Studies, ICONIC-RS 2022, 31 March-1 April 2022, South Jakarta, DKI Jakarta, Indonesia},
        publisher={EAI},
        proceedings_a={ICONIC-RS},
        year={2022},
        month={8},
        keywords={computational chemistry quantum mechanics classical mechanics density-functional tight-binding molecular dynamics},
        doi={10.4108/eai.31-3-2022.2320672}
    }
    
  • Aditya Wibawa Sakti
    Nila Tanyela
    Year: 2022
    Efficient Computational Chemistry Protocol Implementations for Chemical Research in Pandemic Situation
    ICONIC-RS
    EAI
    DOI: 10.4108/eai.31-3-2022.2320672
Aditya Wibawa Sakti1,*, Nila Tanyela1
  • 1: Pertamina University
*Contact email: aditya.ws@universitaspertamina.ac.id

Abstract

During the COVID-19 pandemic situation, accessing a chemical laboratory becomes problematic. The issues emerge not only for experimentalists but also for computational chemists who require additional access to the computer hardware for maintenance purposes. As a result, a predictive computational chemistry study is required before conducting laboratory research, which necessitates access to the laboratory. Therefore, in the present work, an efficient and user-friendly command-line interface software is developed to speed up the whole research in the field of Computational Chemistry. The software can be installed easily in elastic computing systems, personal computers, and other high-performance computing environments. The software employed both classical and quantum mechanics to perform fast calculations that could quickly predict physical and chemical properties. Therefore, by using the implemented tools, the experimentalists can predict possible reaction routes quickly, reducing the time in the lab, and thus preventing the virus exposal.