Protein science : a publication of the Protein Society
Nov 1, 2022
Predicting protein thermostability change upon mutation is crucial for understanding diseases and designing therapeutics. However, accurately estimating Gibbs free energy change of the protein remained a challenge. Some methods struggle to generalize...
Protein science : a publication of the Protein Society
Aug 1, 2022
The computer artificial intelligence system AlphaFold has recently predicted previously unknown three-dimensional structures of thousands of proteins. Focusing on the subset with high-confidence scores, we algorithmically analyze these predictions fo...
Protein science : a publication of the Protein Society
Jul 1, 2022
Using the molecular modeling program Rosetta, we designed a de novo protein, called SEWN0.1, which binds the heterotrimeric G protein Gα The design is helical, well-folded, and primarily monomeric in solution at a concentration of 10 μM. However, whe...
Protein science : a publication of the Protein Society
Jun 1, 2022
The advent of machine learning-based structure prediction algorithms such as AlphaFold2 (AF2) and RoseTTa Fold have moved the generation of accurate structural models for the entire cellular protein machinery into the reach of the scientific communit...
Protein science : a publication of the Protein Society
Dec 1, 2019
Computational design of new active sites has generally proceeded by geometrically defining interactions between the reaction transition state(s) and surrounding side-chain functional groups which maximize transition-state stabilization, and then sear...