Go to main content | Go to main menu

New CIISB Service for Interpretation of Structural Flexibility and Dynamics Using Molecular-Dynamics Simulations

5 Nov 2025

No description

We are introducing Computer simulations for structural data interpretation as a new offering among CIISB’s service portfolio. The new service will run in pilot mode during 2026-2027 to evaluate the user interest and optimize the service offering in accordance with the user community needs.

Computer simulations play an essential role in supporting modern structural biology, particularly when experimental data capture only part of a molecule’s conformational landscape. Molecular-dynamics (MD) simulations provide additional insight into interpretation of the structural data collected on samples with a high degree of dynamics, flexibility, or heterogeneity. By combining experimental restraints (NMR, cryo-EM, XRD, MS) with physics-based modeling, simulations will help to interpret or validate disordered regions, analyze membrane environments, improve interpretation of experimental data confined by large conformational dynamics, and explore allosteric mechanisms. The services offering will initially focus on:

  1. Interpretation of low-resolution data
  2. Molecular dynamics simulations of disordered regions
  3. Prediction of ligand-induced dynamics and allosteric mechanisms
  4. Atomic-level interaction analysis

More articles

All articles

You are running an old browser version. We recommend updating your browser to its latest version.