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Enhanced Conformational Sampling of Nanobody CDR H3 Loop by Generalized Replica-Exchange with Solute Tempering

Files used in Higashida and Matsunaga 2021.

Descriptions on files

  • 4idl_all/ gREST simulation input files for PDB-ID 4IDL using the CDR regions and all potential energy terms as the solute

  • 4idl_dihedral/ gREST simulation input files for PDB-ID 4IDL using the CDR regions and dihedral terms as the solute

  • 4krn_all/ gREST simulation input files for PDB-ID 4KRN using the CDR regions and all potential energy terms as the solute

  • 4krn_dihedral/ gREST simulation input files for PDB-ID 4KRN using the CDR regions and dihedral terms as the solute

  • 6dba_all/ gREST simulation input files for PDB-ID 4DBA using the CDR regions and all potential energy terms as the solute

  • 6dba_dihedral/ gREST simulation input files for PDB-ID 6DBA using the CDR regions and dihedral terms as the solute

  • 7eh3_all/ gREST simulation input files for PDB-ID 7EH3 using the CDR regions and all potential energy terms as the solute

  • 7eh3_dihedral/ gREST simulation input files for PDB-ID 7EH3 using the CDR regions and dihedral terms as the solute