Systematic Analysis of Biomolecular Conformational Ensembles with PENSA

Explore a comprehensive analysis of biomolecular conformational ensembles using PENSA in this 51-minute video presentation. Delve into the systematic approach for comparing molecular simulation ensembles and learn about the modular workflow that integrates various components. Discover diverse featurization techniques for representing proteins and nucleic acids, including water and ion cavities. Examine the concept of state-specific information and its application in identifying signaling pathways. Follow along with a practical example demonstrating the impact of force field parameters. Gain insights into the PENSA library's capabilities for efficient molecular mechanism determination and visualization of results. Conclude with a Q&A session to address specific queries about this powerful open-source toolkit for biomolecular analysis.

Intro
- Comparing Ensembles: Systemic Approach
- Modular Workflow: Putting Everything Together
- Featurization
- State-Specific Information
- Example: Force Field Parameters
- The PENSA Library
- Q+A