Breaking the conformational ensemble barrier: Ensemble structure modeling challenges in CASP15.

ABSTRACT: For the first time, the 2022 CASP (Critical Assessment of Structure Prediction) community experiment included a section on computing multiple conformations for protein and RNA structures. There was full or partial success in reproducing the ensembles for four of the nine targets, an encouraging result. For protein structures, enhanced sampling with variations of the AlphaFold2 deep learning method was by far the most effective approach. One substantial conformational change caused by a single mutation across a complex interface was accurately reproduced. In two other assembly modeling cases, methods succeeded in sampling conformations near to the experimental ones even though environmental factors were not included in the calculations. An experimentally derived flexibility ensemble allowed

SUBMITTER: Kryshtafovych A 

PROVIDER: S-EPMC10840738 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature