Job Description

The project will integrate virtual screening, molecular modelling, and multiscale molecular dynamics simulations to identify peptides and small molecules that bind strongly and specifically to conserved fusion-related regions such as the fusion peptide (FP) and stem helix. The goal is to propose inhibitor candidates capable of disrupting spike-mediated membrane fusion across diverse coronaviruses, supporting the development of broad-spectrum therapeutics and informing future vaccine design.



The researcher will work with atomic structures of spike proteins from SARS-CoV-2 variants and related coronaviruses, and will employ (AI-based) structure prediction tools for viruses lacking experimental structures. Virtual screening will be used to evaluate large libraries of small compounds and peptides, followed by detailed mechanistic refinement using long-timescale molecular dynamics simulations. Multiscale simulations will be used to capture conformational stability, conserved interactions, and inhibitor-induced effects on the spike within membrane environments.



The position is based in 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 a related discipline, with strong expertise in biomolecular modelling, molecular dynamics simulations, and virtual screening.

Experience performing protein-ligand screening assays, analysing conformational dynamics, and applying MD simulations to biomolecular systems.

Experience using advanced simulation techniques and scripting/programming for high-throughput data analysis will be advantageous.

Experience collaborating on interdisciplinary or experimental-led projects is also advantageous.

A strong publication record in molecular simulation or computational drug-design studies is also advantageous.

The above eligibility criteria are not exhaustive. A*STAR may include additional selection criteria based on its prevailing recruitment policies. These policies may be amended from time to time without notice. We regret that only shortlisted candidates will be notified.

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