UNRES server

The UNRES server is a physics-based model for simulating protein structures. Unlike other models, it does not require ancillary information from structural databases. The server can perform local energy minimization, molecular dynamics simulations, replica exchange, and multiplexed replica exchange molecular dynamics simulations. The input includes protein sequence and restraints from secondary-structure prediction or small x-ray scattering data. The output is displayed graphically and all files can be downloaded by the user.

Topic

Molecular dynamics;Protein folds and structural domains;NMR

Detail

  • Operation: Molecular dynamics;Ab initio structure prediction

  • Software interface: Web user interface

  • Language: JavaScript

  • License: -

  • Cost: Free

  • Version name: -

  • Credit: National Science Center of Poland (Narodowe Centrum Nauki) (NCN). Funding for open access charge: NCN.

  • Input: -

  • Output: -

  • Contact: cezary.czaplewski@ug.edu.pl, adam.liwo@ug.edu.pl

  • Collection: -

  • Maturity: -

Publications

  • UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics.
  • Czaplewski C, et al. UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics. UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics. 2018; 46:W304-W309. doi: 10.1093/nar/gky328
  • https://doi.org/10.1093/nar/gky328
  • PMID: 29718313
  • PMC: PMC6031057

Download and documentation

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