#34 · Tools & infrastructure

Faster tools for protein dynamics: CEST fitting, flexibility, trajectory compression

The three items share a focus on practical tooling for protein conformational dynamics rather than new dynamical findings, though they address different stages of the workflow. ONEST is a web server for analytical two-state exchange fitting of multi-field CEST NMR data, including RF inhomogeneity correction, aimed at rapid analysis of protein excited states. GDV predicts per-atom protein flexibility from coordinates alone using a 15-dimensional graphlet-degree-vector linear model, reporting Spearman 0.828. MDCompress provides a molecular dynamics trajectory compression format and open-source library producing 15-37% smaller files than XTC, with faster multithreaded processing. What is new is the reduction of analysis and storage cost at individual stages: experimental data fitting, structure-based flexibility estimation, and trajectory archiving.