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Atomistic Insights into the Inhibitory Mechanisms of Lopinavir and Ritonavir against the Newly Emerged Coronavirus 2019

 

As the emergence of a novel coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), neither a specific vaccine nor an antiviral drug against SARS-CoV-2 has become available. However, a combination of two HIV-1 protease inhibitors, lopinavir and ritonavir, has been found to be effective against SARS-CoV, and both drugs could bind well to the SARS-CoV 3C-like protease (SARS-CoV 3CLpro). In this work, molecular complexation between each inhibitor and SARS-CoV-2 3CLpro was studied using all-atom molecular dynamics simulations, free energy calculations, and pair interaction energy analyses. Both anti-HIV drugs interacted well with the residues at the active site of SARS-CoV-2 3CLpro. The interactions in terms of electrostatics, dispersion, and charge transfer played an important role in the drug binding. The obtained results revealed how repurposed anti-HIV drugs could be used to combat COVID-19. Read more

Molecular Modeling of Materials for Li-ion batteries

Employing the first-principles plane-wave approach, we explored the behavior of electron transport in the V2O5 cathode. Polaron migrations along different crystallographic directions in the presence and absence of Li+ ions were systematically examined using linear interpolation (LE) and nudged elastic band (NEB) methods.

National Biobank of Thailand (NBT)

The national biobank of Thailand or NBT was established in 2019 with the goal to sustainably long-term conserve and promote efficient utilization of Thailand rich bio-resources, including plants, microbes, animal cell lines and human genome. A term bioinformatics was coined to represent a study in which data at molecular levels, e.g., genomics (DNA), transcriptomics (RNA) or proteomics (protein) are to be processed. Some of these bioinformatics common tasks are intrinsically bound to NP-hard, while some are polynomial time solvable yet the large genome size makes it impossible to operate on a conventional personal notebook/computer. Thus, NBT requires high performance computing (HPC) services to facilitate our day-to-day operations.

Evaluation of alloying addition to titanium alloy structure (phase 1)

Titanium-based alloys have attracted significant interests in the aviation industry owing to their desirable mechanical properties at elevated temperature and substantial weight savings compared to nickel-based super alloys. The aim of this project is to develop a lattice Monte Carlo method applicable to titanium alloys and further our understanding on the effect of alloying on titanium alloy structure.