How are Protein Structures Refined?

Let’s decipher the black box — A Simple Explanation to Force Field functions like CHARMM, programs like Rosetta, and cutting-edge Deep Learning Algorithms

The Statistics based approach

Rosetta AbInitio Demo

In the image to the left, you can see that the RMSD (uncertainty in the structure) goes down as the energy scoring function is minimized and becomes more negative.
Protein alignment generated in Pymol with ~6.0Å RMSD
ResNeXt also uses skip connections like Resnet; however, it also adds multiple paths that converge at the concatenation, each with a different set of weights.

Results

Why is this Important?

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Mukundh Murthy

Innovator passionate about the intersection between structural biology, machine learning, and chemiinformatics. Currently @ 99andbeyond.