CABS-flex 2.0: a web server for fast simulations of flexibility of protein structures

TL;DR

CABS-flex 2.0 is an improved web server that enables fast, customizable simulations of protein flexibility, including larger and multimeric proteins, facilitating studies of protein dynamics efficiently.

Contribution

The paper introduces a major update to the CABS-flex web server, expanding its capabilities to larger proteins, adding customization options, and improving user interface.

Findings

Supports larger and multimeric proteins

Allows customizable restraints and parameters

Features an enhanced web interface

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