What is it about?

Computational modeling increasingly focuses on larger biomolecular systems, up the level of a cell. Protein interactions are a central component of cellular processes. Techniques for modeling protein interactions have been divided between different research fields. Our study bridges them to model molecular processes in a cell, reaching extra-long simulation times.

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Why is it important?

The study opens the way to make cell models more adequate to reality, to explore cellular processes at atomic resolution to better understand molecular mechanisms of life, and to use this knowledge to improve our ability to treat diseases.


I believe this is an important study that opens a new very promising direction in computational approaches to molecular and cellular biology.

Ilya Vakser
The University of Kansas

Read the Original

This page is a summary of: Docking-based long timescale simulation of cell-size protein systems at atomic resolution, Proceedings of the National Academy of Sciences, October 2022, Proceedings of the National Academy of Sciences,
DOI: 10.1073/pnas.2210249119.
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