KUCHING – Swinburne University of Technology Sarawak Campus recently held the inaugural Molecular Dynamics (MD) Simulations Workshop, where students learnt about the fundamental theory of MD simulation and how this technique could be used for drug discovery.
The three-day hybrid workshop, held from 9 to 11 November 2022, was themed ‘Dynamic Insights into 3D Biomolecular Structures’.
It was jointly conducted by Dr Xavier Chee, a lecturer from the Faculty of Engineering, Computing and Science, Swinburne Sarawak, and Dr Yam Wai Keat, a senior lecturer from International Medical University Malaysia’s Healthcare Analytics and Digital Health programme.
The workshop was entirely hands-on, with students being able to engage in molecular docking and MD simulations with high performance computing. The workshop participants came from various backgrounds ranging from academia to industry, illustrating the diverse applications of MD simulations.
Participants attending the workshop in face-to-face mode.
The key takeaways for this workshop were learning how to carry out molecular docking followed by the preparation of their docked proteins for MD simulations and lastly, learning how to operate a supercomputer.
Dr Chee said MD is definitely the forefront of drug discovery and the way to go in the future.
“MD is the gold standard computational method in drug discovery as it allows for the exploration of molecular motion on an atomic level,” he said.
With Sarawak’s efforts in recovering the economy through the launch of the Post Covid-19 Development Strategy (PCDS) 2030, this workshop emphasises one of its key focus of innovation. Sarawak aims to double the number of patents filed and approved. On this note, MD techniques would actually speed up the process of discovering new drugs or compounds from natural products that are clinically relevant.
In addition to the state’s efforts in setting up the Sarawak Infectious Disease Centre, which aims to have the capacity, resources and scientific knowledge in protecting Sarawak by improving research on infectious diseases, MD simulation can be a key technique to be utilised in achieving these.
Participants attending the workshop in face-to-face mode.
An example would be using MD to study the binding of vaccine to epitopes. The study of protein dynamics can also be carried out to understand how drugs work, which will help in the designing of better drugs.
To cap off the successful launch of this MD workshop, Dr Chee added that Swinburne Melbourne has one of the most powerful supercomputers available in Malaysia and those in Swinburne Sarawak have access to it.
The university is taking enquiries for future workshops, which can be directed to Dr Diana Choo at dcychoo@swinburne.edu.my.
For more information on Swinburne Sarawak, visit its website (www.swinburne.edu.my), Facebook page (@swinburnesarawak), Instagram (@swinburnesarawak), Twitter page (@Swinburne_Swk) or YouTube channel (Swinburne Sarawak).