reactions and explosions (especially now being a computational chemist who works in front of the computer everyday), but I still enjoyed the subject very much.
I enjoy photography at my leisure time, on events and people. The photo (below) was taken when I joined the Indonesian Cultural Night 2018 - a musical performance showcasing the rich Indonesian heritage.
Q: Tell us about what you do at IHPC?My internship at A*STAR's Institute of High Performance Computing (IHPC) involves conducting molecular modelling for the active site of an enzyme and its mutants. I managed to get fast and accurate results through calculation parameters (eg. step size, method, basis set, etc.) optimisation and also check for errors in the calculations, i.e., convergence errors for example.
The project aims to design a computational pipeline to speed up the enzyme engineering process. People commonly use directed evolution to do enzyme engineering, but the process is costly and time consuming, and there is no guarantee of the results. Therefore, we tried to model various mutations of an enzyme computationally (using molecular modelling as one of the tools) before the promising candidates are synthesized and tested. We hope to design enzymes with better properties such as substrate selectivity, reactivity, and stability to be widely used in various applications across industry and beyond.
One major problem that I encountered at the early stage of the project was when I found my energy gradients were diverging during optimisation, where it should be converging instead. I did a lot of diagnostics, including plotting the energy, gradient, displacement curves, etc., and subsequently found the issue was with some of the atoms were getting too close to each other during the optimization. I resolved by using Gaussian blurring on the charges of some of these atoms, and things were running smoothly after that.
Q: What/Who is your inspiration in life?For me, there is no "specific" person that becomes my source of inspiration. I believe everyone has different positive traits, and I would love to learn from different people with different points of view I met and will meet in life.
Q: Describe a typical work week.
As we are still on Work-from-Home mode, I did most of my work at the Lee Wee Nam library in NTU from Monday to Friday, and also would spend some times on my co-curricular activities. I am a subcommittee member of the chemistry division in my faculty club (School of the Physical and Mathematical Sciences). The club is mainly responsible for the welfare of chemistry students. We are currently preparing for one of our big events, the “Pi Day” (in collaboration with mathematics and physics division as well), and I am looking forward to have some great fun!
Q: How has this internship benefits you?
Career exploration, gain practical experience, networking, professionalism etc. - All of the above! I have learnt a lot from my internship and my supervisor – Dr. Adrian Mak in IHPC, including hard skills and soft skills such as communication and project management, and I am really thankful for IHPC for giving me this wonderful opportunity.