A simple proposal on a 1982 electronic bulletin board helped sarcasm flourish online.

Understanding molecular flexibility and dynamics across different structural ensembles is essential for interpreting the behavior of complex biological systems. Here, we introduce eRMSF, a fast and user-friendly Python package built with MDAKit from MDAnalysis, designed to perform ensemble-based root mean square fluctuation (RMSF) analyses. Unlike traditional approaches limited to molecular dynamics trajectories, eRMSF extends flexibility analysis to ensembles generated by different methods, such as MD simulations, BioEmu (a deep learning tool for equilibrium ensemble prediction), subsampled AlphaFold2 (AlphaFold ensemble generation), and other computational or experimental sources. By enabling RMSF calculations across heterogeneous ensembles, eRMSF provides a unified framework to evaluate residue or atomic fluctuations in both simulated and predicted structures. Users can easily customize atom, residue, or region selections, tailoring analyses to specific research questions. This approach delivers high-resolution insights into localized motions, complements global stability assessments, and reveals dynamic regions often overlooked by single-method analyses. The repository for eRMSF is available at https://github.com/pablo-arantes/ermsfkit.

Post Doc - Pharmacokinetic Profile Prediction

Condensed matter, including quantum, magnetic and photonic materials.

Voodoo Scientific has developed a process that, when applied to fiery hooch, results in a more sippable tipple.

The plasma membrane of cells is known to be heterogeneous with regards to the spatial distribution of proteins and lipids. The segregation of molecular species in the cell membrane into specific domai...

Machine-learned force fields are becoming increasingly popular but suffer from their “black-box” nature. Here the authors adapt explainable AI techniques to coarse-grained graph neural network potenti...

Nature - A high-resolution digital map nearly doubles the known length of the ancient road network.