Research

BFIbs-Ensemble

Jun 2026 – Jul 2026

Investigating whether crystallographic B-factors can help characterize cross-docking difficulty and guide ensemble docking.

A green campus quad and flagpole at CMU

Research Question

Can crystallographic B-factors help predict cross-docking difficulty and inform ensemble docking?

Why It Matters

Choosing suitable protein structures is an important part of a computational docking workflow.

My Role

My documented contributions include pipeline architecture, cross-docking, and ensemble-docking stages.

Methodology

The workflow combines protein-structure processing, molecular docking, and analysis of structural and docking measurements.

Results and Evidence

Project records include experiments on CDK1, CDK2, and trypsin, alongside analysis tables and visualizations.

Limitations

Docking and structural correlations are computational evidence, not clinical or experimental validation of a treatment.

Reflection and Next Steps

Add a pipeline diagram and a concise account of the findings and their limitations.

CMU Moments

A few snapshots of the people, study spaces, and campus life from my time at CMU.

A group photo in a CMU lecture hall.
A group photo in a CMU lecture hall.
A moment together in the lecture hall.
A moment together in the lecture hall.
A group photo in the lobby.
A group photo in the lobby.
A study space beside large windows.
A study space beside large windows.
Tables and seating in a campus lounge.
Tables and seating in a campus lounge.
A view along the campus street.
A view along the campus street.
Campus buildings beneath a blue sky.
Campus buildings beneath a blue sky.
Architectural details in warm light.
Architectural details in warm light.
An evening skyline from my time at CMU.
An evening skyline from my time at CMU.
Illustrated CMU postcards on display.
Illustrated CMU postcards on display.