Scientist (Multiscale Simulation, Modelling and Design), A*STAR BII

Agency for Science, Technology and Research (A*STAR); Singapore; On-site; SGD 60,000 - 90,000; Full time

Job summary

A leading research organization in Singapore seeks a postdoctoral researcher to develop integrative models of SARS-CoV-2 receptor interactions. The role involves constructing large-scale computational models and applying coarse-grained simulations to reveal novel pathogenesis mechanisms. Candidates must have a PhD in relevant fields and expertise in molecular dynamics simulations. Experience with antimicrobial simulations and a strong publication record are advantageous. The project promises to uncover key therapeutic intervention points.

Qualifications

• Strong expertise in molecular dynamics simulations and molecular modelling.
• Experience simulating biomolecular systems and analysis of complex simulation trajectories.
• Familiarity with antimicrobial peptide-membrane simulations and coarse-grained approaches.

Responsibilities

• Develop integrative multiscale models of SARS-CoV-2 interactions.
• Construct large-scale computational models of viral envelope systems.
• Probe how accessory molecules modulate ACE2-mediated entry.

Skills

Molecular dynamics simulations

Molecular modelling

Data processing scripting

Biomolecular simulation analysis

Education

PhD in computational chemistry, biophysics, or related fields

Job description

Screening for Inhibitors Targeting a Bacterial Lipid Binding Site on Coronavirus Spike Proteins to Reduce Hyperinflammation.

We need a postdoctoral researcher to develop integrative, multiscale models of SARS-CoV-2 receptor and co-receptor interactions, with the goal of establishing how host and microbial molecules govern viral entry, infectivity, and inflammatory dysregulation.

The project will combine atomic-resolution simulations, coarse-grained modelling, and structural analysis to reveal how the viral envelope and spike protein engage with e.g. ACE2, glycan receptors, lectins, glycolipids, and bacterial components such as LPS. The ultimate aim is to uncover novel mechanisms of pathogenesis and identify potential therapeutic intervention points. The researcher will construct large-scale computational models of viral envelope systems incorporating spike proteins and multiple host (co-)receptors, and will apply coarse-grained simulations calibrated against atomistic data to capture receptor binding, membrane interactions, and multi-component assembly behaviour. Building on existing structural and biophysical datasets, the work will probe how accessory molecules modulate ACE2-mediated entry, how glycan and lectin receptors enhance infection, and how microbial ligands such as LPS contribute to severe inflammatory responses. The integrative modelling strategy will enable the study of dynamic, multi-molecular interfaces that are difficult to access experimentally.

The position will join the Multiscale Simulation, Modelling & Design (MSMD) group at the Bioinformatics Institute (BII), A*STAR (https://www.a-star.edu.sg/bii/research/bsmd/msmd).

Requirements

• PhD in computational chemistry, computational biophysics, computational biochemistry, or related fields, with strong expertise in molecular dynamics simulations and molecular modelling.
• Experience with simulation of biomolecular systems, modelling of protein-ligand or peptide-membrane interactions, and analysis of complex simulation trajectories.
• Experience with antimicrobial peptide-membrane simulations, membrane protein modelling, or coarse-grained approaches
• Scripting for data processing and a strong publication record in biomolecular simulation research is advantageous.
• Experience collaborating on interdisciplinary or experimental-led projects is also advantageous.