fragments library for starting structures having multiple chains

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    • #490
      sokrypton
      Participant

        Hi all, I have this question similar to a lot of questions in the previous posts. But I still feel a little bit confused after reading some of the replies…

        Several modes of Rosetta require fragments library such as loop modeling. Currently, I working with a protein complex which contains 3 identical subunits 322 residues each). This raises several questions:

        1. To simulate the whole complex, I need to ask Rosetta to read the whole complex as starting structure.

        1) If there are “TER” in the pdb file, the only way to do this is add “read_all_chains” flag, right?
        2) If I remove the “TER” in the pdb file, will it still work probably?

        2. Since Rosetta require fragment library,

        1)how do I generate this library of the whole complex? I used the Robetta server to generate my library, but when uploading the fasta file, it didn’t recognize the trimer complex (322 residues each) instead of a single chain protein (966 residues).
        2)So if I use the 966 residues fragment library, will Rosetta still do the modeling correctly?

        Any helpful idea will be deeply appreciated!
        Thanks a lot!

      • #4097
        sokrypton
        Participant

          And I just found out that there is an option called “-multi_chain”. Does that have anything to do with the modeling of a complex?

          > Hi all, I have this question similar to a lot of questions in the previous posts. But I still feel a little bit confused after reading some of the replies…
          >
          > Several modes of Rosetta require fragments library such as loop modeling. Currently, I working with a protein complex which contains 3 identical subunits 322 residues each). This raises several questions:
          >
          > 1. To simulate the whole complex, I need to ask Rosetta to read the whole complex as starting structure.
          >
          > 1) If there are “TER” in the pdb file, the only way to do this is add “read_all_chains” flag, right?
          > 2) If I remove the “TER” in the pdb file, will it still work probably?
          >
          > 2. Since Rosetta require fragment library,
          >
          > 1)how do I generate this library of the whole complex? I used the Robetta server to generate my library, but when uploading the fasta file, it didn’t recognize the trimer complex (322 residues each) instead of a single chain protein (966 residues).
          > 2)So if I use the 966 residues fragment library, will Rosetta still do the modeling correctly?
          >
          > Any helpful idea will be deeply appreciated!
          > Thanks a lot!

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