Yale Engineers host second Computational Molecular Sciences & Engineering Symposium
Yesterday, the Yale Engineering community hosted the second annual Computational Molecular Sciences & Engineering (CMSE) Symposium, featuring talks from graduate students, postdoctoral researchers, and faculty representing a wide range of departments and schools across Yale.
The inaugural symposium, held last year, was organized by graduate students in Professor Amir Haji-Akbari’s group in the Department of Chemical & Environmental Engineering. This year’s event was hosted by the research group of Corey O’Hern, Professor and Chair of Mechanical Engineering and Professor of Materials Science, Applied Physics, and Physics.
Faculty presentations were given by Mark Gerstein, the Albert L. Williams Professor of Biomedical Informatics, Molecular Biophysics & Biochemistry, Computer Science, and Statistics & Data Science, and Amir Haji-Akbari, Associate Professor of Chemical & Environmental Engineering.
Gerstein’s talk, titled “AI in Molecular Bioinformatics,” explored recent computational tools for modeling protein flexibility, folding, and intrinsic disorder – emphasizing how AI-based methods can predict phase transitions and aggregation processes relevant to diseases such as Alzheimer’s.
Haji-Akbari’s presentation, “How to Fold? Using Path Sampling Simulations to Probe Kinetics and Pathways of Protein Folding,” highlighted his group’s recent advances in developing novel software to efficiently investigate biomolecular systems.
Graduate student and postdoctoral presentations included:
- Dr. Sebastian Gonzales La Corte, Postdoctoral Associate in the Yan Lab (Molecular, Cellular & Developmental Biology and the QBio Institute), “Morphogenesis of Bacterial Cables in Polymeric Environments.”
- Omar Khalifa, Ph.D. Candidate in the Haji-Akbari Group (Chemical & Environmental Engineering), “Structure–Selectivity Relationships in Ion Transport Through Nanopores.”
- Jake Sumner, Ph.D. Candidate in the O’Hern Group (Computational Biology & Bioinformatics), “Modeling Proteins as Coarse-Grained Polymers.”
- Philip Kang, Ph.D. Student in the Suomivuori Group (Computational Biology & Bioinformatics and Pharmacology), “Molecular Dynamics Simulations of VMAT2: The Neurotransmitter Packaging System.”
The symposium also featured a talk by Dr. Aya Nawano, Computational Research Support Analyst at the Yale Center for Research Computing, titled “Leveraging Yale’s Bouchet HPC Cluster for Molecular Simulations.” Yale announced the new Bouchet cluster earlier this year as part of its participation in the Massachusetts Green High-Performance Computing Center (MGHPCC) initiative.
The annual CMSE Symposium provides a forum for researchers across Yale to share advances in computational methods that are reshaping molecular science and engineering. For more information on the symposium and this year's speakers, visit the CMSE Symposium website.
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Published Date
Nov 11, 2025
