Gianluca Degliesposti

TL;DR: It is found that correlations obtained with the use of a single protein‐ligand minimized structure and with implicit solvation models were similar to those obtained after averaging over multiple MD snapshots with explicit water molecules, with consequent save of computing time without loss of accuracy.

TL;DR: The structure provides insight into the mechanism, assembly, maturation and dysfunction of mitochondrial complex I, and allows detailed molecular analysis of disease-causing mutations, as well as observing two different conformations of the complex.

TL;DR: It is demonstrated that CoQ trapping in the isolated SC I+III2 limits complex (C)I turnover, arguing against channeling, and the state of CI affects the conformational flexibility within CIII2, demonstrating crosstalk between the enzymes.

TL;DR: Cryo-electron microscopy, mass spectrometry, and biochemical reconstitutions elucidate the modular nature of the mRNA 3′-end processing machinery and show that the nuclease, polymerase, and phosphatase activities of yeast CPF are organized into three modules.

TL;DR: An automated workflow that integrates all the necessary steps required to generate structures and calculate free energies of binding is developed and suggests that the workflow can be a valuable tool for ligand identification and optimization, being able to automatically and efficiently refine docking poses, and rank the compounds based on more accurate scoring functions.