Department of Geoinformatics - Administrative Units - Bridge of Knowledge

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Catalog Publications

Year 2025
  • Implementation of Time-Averaged Restraints with UNRES Coarse-Grained Model of Polypeptide Chains
    Publication

    - Journal of Chemical Theory and Computation - Year 2025

    Time-averaged restraints from nuclear magnetic resonance (NMR) measurements have been implemented in the UNRES coarse-grained model of polypeptide chains in order to develop a tool for data-assisted modeling of the conformational ensembles of multistate proteins, intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs), many of which are essential in cell biology. A numerically stable variant...

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  • Secondary Structure in Free and Assisted Modeling of Proteins with the Coarse-Grained UNRES Force Field
    Publication

    - Year 2025

    Secondary structure is a solid scaffold on which the three-dimensional structure of a protein is built. Therefore, care must be taken to reproduce the secondary structure as accurately as possible in the simulations of protein systems. In this chapter, we summarize the physics-based energy terms that govern secondary-structure formation, the auxiliary restraints on secondary structure derived from bioinformatics and from the experimental...

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Year 2024
Year 2023