Bilgrien, C., Roni, R. A., Zhao, J., Hong, S. L., Hwang, J. L., Love, J. J., Li, Y., & Liu, C. (2026). Quantifying replication requirements and statistical uncertainty in molecular dynamics simulation of heat-induced ovalbumin denaturation.
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Replication & Statistical Uncertainty in Ovalbumin Denaturation Simulations
A collaborative molecular-dynamics study of how independent trajectory replication affects uncertainty, reproducibility, and statistical inference in simulations of heat-induced ovalbumin denaturation.
- Question
- How many independent molecular-dynamics trajectories are needed for reliable structural estimates, and how does replicate number shape variability, confidence intervals, and the conclusions drawn from simulations?
- Why it matters
- Simulation-based conclusions are only as trustworthy as their statistics. Quantifying replication requirements makes molecular-dynamics results on food proteins more reproducible.
- My role
- Manuscript: second author — Investigation; Writing – review and editing (collaborative manuscript led by Charles Bilgrien). ACS Spring 2027 presentation: first author.
- Status
- Manuscript submitted to Food Chemistry. Selected as a finalist for the ACS AGFD Graduate Student Symposium Competition at ACS Spring 2027; oral presentation forthcoming.
- Methods
- GROMACS-based molecular-dynamics simulation of heat-induced ovalbumin denaturation
- Independent replicate trajectories across multiple temperatures
- Structural descriptors: RMSD, RMSF, radius of gyration, SASA, hydrogen bonding, secondary structure, native contacts
- Analysis of between-trajectory variability, confidence intervals, and simulation precision
- Outputs
- Manuscript submitted to Food Chemistry (second author)
- ACS AGFD Graduate Student Symposium Competition, ACS Spring 2027 — selected finalist; oral presentation forthcoming (first author)
Overview
This study uses heat-induced ovalbumin denaturation as a model food-protein system to ask a methodological question that underlies molecular-dynamics research: how much independent replication is needed before structural estimates, and the conclusions built on them, can be trusted. It is a separate study from the casein project.
Related outputs
Selected finalist · Oral presentation forthcomingFirst author
Rabiul Alam Roni, Charles Bilgrien, Jing Zhao, Sungwook Hong, Lexi Hwang, John J. Love, Yonghui Li, & Changqi Liu. (2027). Assessing replication requirements and statistical uncertainty in molecular dynamics simulation of heat-induced ovalbumin denaturation.