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

Molecular Simulation and Structure-Based Modelling for Therapeutic Target Discovery

Job Overview:

The postdoctoral researcher will contribute to computational structural biology and molecular simulation studies aimed at understanding biomolecular structure, dynamics, mechanisms, and ligand interactions in therapeutically relevant systems. The position will support research within an industry collaboration focused on structure-based drug discovery, applying advanced molecular dynamics and modelling approaches to study membrane proteins and receptor-ligand interactions.

The work will involve close collaboration with A.STAR researchers and industry partners. The role will contribute to externally funded research programmes and support collaborative projects with industry partners aimed at accelerating translational research and drug discovery.

Key Responsibilities:

• Perform atomistic and/or multiscale molecular dynamics simulations of membrane proteins relevant to drug discovery.
• Investigate protein-ligand binding mechanisms using methods including virtual screening, simulation-based refinement, and free-energy calculations.
• Apply enhanced sampling techniques and free-energy calculations to characterise ligand binding, conformational transitions, and molecular recognition processes.
• Study the structural dynamics of membrane receptors in realistic lipid bilayer environments.
• Integrate computational predictions with experimental data (e.g., biochemical or phenotypic assays) generated by collaborators.
• Implement computational workflows for structure-based analysis and compound prioritisation.
• Contribute to collaborative projects with external industry partners.
• Present research findings in internal meetings and collaborative discussions.
• Contribute to scientific reports arising from the research.
• Contribute to related computational structural biology projects within the research group.

Requirements:

• PhD in computational chemistry, computational biophysics, or a related field.
• Experience applying molecular simulation approaches in industry collaborations or translational research environments an added advantage.
• Experience modelling membrane proteins or receptorligand systems relevant to drug discovery an added advantage.
• Strong experience in molecular dynamics simulations and multiscale modelling of biomolecular systems.
• Experience studying membrane proteins and protein-ligand interactions using computational modelling approaches.
• Experience with free-energy calculations and/or enhanced sampling techniques.
• Experience analysing large-scale molecular simulation datasets.
• Experience with Python or other scripting tools for workflow automation and analysis of simulation data.
• Experience working in collaborative or industry-linked research environments.
• Ability to work independently while contributing effectively to interdisciplinary research teams.
• Strong scientific communication skills and publication record.