Poster · first author
Rabiul Alam Roni, Sarah Iller, Charles Bilgrien, John J. Love, Jing Zhao, Leo Hong, Lexi Hwang, & Changqi Liu. (2025–2026). Structural dynamics of casein isoforms in water.
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Structural Dynamics of Casein Isoforms in Water
Molecular-dynamics simulation of casein isoforms in aqueous systems, currently focused on αS1-casein, using GROMACS and the Amsterdam Modeling Suite.
- Question
- How do casein isoforms behave structurally in water at the molecular level, and what does that suggest about the structural basis of milk-protein behavior?
- Why it matters
- Caseins underpin many dairy and protein-ingredient functionalities. Molecular dynamics resolves conformational behavior that experimental characterization cannot observe directly.
- My role
- First author on the associated poster; ongoing molecular-dynamics research within my graduate research assistantship.
- Status
- Ongoing. Poster presented at SCIFTS (Oct 2025), the SDSU Student Symposium (Feb 2026), and ACS Spring 2026.
- Methods
- Molecular-dynamics simulation with GROMACS and the Amsterdam Modeling Suite (AMS)
- Structural analysis of casein isoforms in aqueous systems (current focus: αS1-casein)
- Outputs
- Poster: “Structural dynamics of casein isoforms in water” (2025–2026)
Overview
This project uses molecular-dynamics simulation to study how casein isoforms behave structurally in water, with current work focused on αS1-casein, as a complement to experimental protein characterization.
It connects directly with my Teaching Assistant role on the e-FARMS project, where I support students running and interpreting molecular-dynamics simulations.