CABS-flex: server for fast simulation of protein structure fluctuations

M Jamroz, A Kolinski, S Kmiecik - Nucleic acids research, 2013 - academic.oup.com
Nucleic acids research, 2013academic.oup.com
The CABS-flex server (http://biocomp. chem. uw. edu. pl/CABSflex) implements CABS-model–
based protocol for the fast simulations of near-native dynamics of globular proteins. In this
application, the CABS model was shown to be a computationally efficient alternative to all-
atom molecular dynamics—a classical simulation approach. The simulation method has
been validated on a large set of molecular dynamics simulation data. Using a single input
(user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein …
Abstract
The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model–based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics—a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions.
Oxford University Press