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Updated: Feb 10, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
CABS-flex 2.0: a web server for fast simulations of flexibility of protein structures
Aleksander Kuriata1, Aleksandra Maria Gierut1,2, Tymoteusz Oleniecki1,3
1University of Warsaw, Biological and Chemical Research Center, Faculty of Chemistry, University of Warsaw, Warsaw, Poland.
Abstract:
Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the input. The method has been made available as the CABS-flex web server and applied in numerous studies of protein structure-function relationships. Here, we present a major update of the CABS-flex web server to version 2.0. The new features include: extension of the method to significantly larger and multimeric proteins, customizable distance restraints and simulation parameters, contact maps and a new, enhanced web server interface. CABS-flex 2.0 is freely available at http://biocomp.chem.uw.edu.pl/CABSflex2.
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