Embracing Molecular Simulation Solutions in Sustainable Biocatalysis

Mohd Basyaruddin Abdul Rahman^1,2

¹Integarated Chemical BioPhysics Research (iCheBP),

²Department of Chemistry, Faculty of Science,

Universiti Putra Malaysia, 43400 Serdang, Selangor Darul Ehsan, Malaysia.

Corresponding author : basya@upm.edu.my

Tremendous progress is being made in the pursuit of the Sustainable Development Goals (SDGs), targeted at addressing 17 major world issues by 2030. Biology and its applied fields shed light on some main arguments surrounding sustainable issues. Recently, biological studies becoming more theoretical with the explosion of computational technologies and advances in molecular simulation. In addition, 4.0 Industrial Revolution, particularly the Big Data and Internet of Things has increased the availability of data related to genes and proteins. These analysis is essential in understanding the structural and molecular determinants of enzyme behaviour for their potential applications. Selected potential enzymes (hydrolases, oxidoreductase) from several genomes (Glaciozyma antarctica, Bacillus lehensis) sequences data were identified and studied theoretically for biomedical and industrial purposes. Computer simulations also provided several new designs of metalloenzymes and extended into enzyme mimics. It is hoped that by manipulating the design and system, we can design and produce small peptides for fine chemicals and pharmaceutical purposes. In this perspective, several major challenges and achievements will be highlighted.

Key words: molecular simulation, biocatalysis, genome, enzyme mimic, peptide,