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BCL::Fold: de novo folding from predicted secondary structure elements

Proceedings article published in 2014 by Axel Fischer ORCID, Sten Heinze, Daniel Putnam, Bian Li, James Pino, Jens Meiler
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

The complexity of proteins' tertiary structures requires algorithms to efficiently explore the conformational space. BCL::Fold efficiently enumerates and scores possible conformations by placing predicted secondary structure elements (SSEs) in the three-dimensional space. The degrees of freedom of amino acids within SSEs are restrained by hydrogen bonds resulting in a small range of allowed dihedral angles reducing the complexity of sampling space. Sampled conformations are scored using knowledge-based potentials to approximate the free energy difference between to sampled conformations. For selected models loops and side-chains are added using a cyclic coordinate descent algorithm and rotamer libraries. The stability of selected models is evaluated using molecular dynamics simulations.