Characterization of redox-active cysteines illuminates the understudied regulatory mechanisms of brain-selective kinases.

A new combined mechanism explains how GTP binding by tubulin is linked to its dynamics and energetics in solution and why GTP-induced flexibility, and not the tubulin conformation as such, drives microtubule assembly.

The entry glycoproteins of hepatitis C virus, E1E2, possess a novel regulatory mechanism in which protein disorder is harnessed to control their activity and their ability to evade antibodies.

Simulations of molecular dynamics suggest how the binding of the β-grasp domain of SUMO1 induces conformational and dynamic effects to activate SENP1.

Compared to other isoforms of RAS, KRAS4b has unique membrane diffusion behavior related to its biology, and the two major domains of the protein both contribute to this diffusion behavior.

In the microbe Chlamydomonas reinhardtii, a disassembly rate which depends on flagellar length provides an effective method to regulate the length of its two flagella.

Multi-level molecular modeling reveals how PROTAC-induced protein structural dynamics of degradation machinery complexes promote ubiquitination processes.

Using a combination of all-atom molecular simulation and continuum membrane mechanics, M2 channels from influenza are shown to be stabilized in negative Gaussian curvature regions, such as the neck of budding viral particles, only in C2-symmetric conformations.

Molecular dynamics simulation assisted engineering of recombinant soluble human ACE2 N-glycosylation by site-directed mutagenesis or glycosidase treatment yields a superior SARS-CoV-2 decoy receptor.

An open-source tool for computational simulations of the human genome has been introduced, enabling the characterization of complex nuclear environments and the interpretation of experimental observations.