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README.md

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-# paper_higashida2021
+# Enhanced Conformational Sampling of Nanobody CDR H3 Loop by Generalized Replica-Exchange with Solute Tempering
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+Files used in [Higashida and Matsunaga 2021](https://doi.org/10.3390/life11121428).
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+## Descriptions on files
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+The files are organized as follows. Note that all scripts assume Angstrom as the unit. 
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+- [4idl_all/](https://github.com/matsunagalab/paper_higashida2021/tree/main/4idl_all) gREST simulation input files for PDB-ID 4IDL using the CDR regions and all potential energy terms as the solute
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+- [4idl_dihedral/](https://github.com/matsunagalab/paper_higashida2021/tree/main/4idl_dihedral) gREST simulation input files for PDB-ID 4IDL using the CDR regions and dihedral terms as the solute
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+- [4krn_all/](https://github.com/matsunagalab/paper_higashida2021/tree/main/4krn_all) gREST simulation input files for PDB-ID 4KRN using the CDR regions and all potential energy terms as the solute
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+- [4krn_dihedral/](https://github.com/matsunagalab/paper_higashida2021/tree/main/4krn_dihedral) gREST simulation input files for PDB-ID 4KRN using the CDR regions and dihedral terms as the solute
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+- [6dba_all/](https://github.com/matsunagalab/paper_higashida2021/tree/main/6dba_all) gREST simulation input files for PDB-ID 4DBA using the CDR regions and all potential energy terms as the solute
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+- [6dba_dihedral/](https://github.com/matsunagalab/paper_higashida2021/tree/main/6dba_dihedral) gREST simulation input files for PDB-ID 6DBA using the CDR regions and dihedral terms as the solute
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+- [7eh3_all/](https://github.com/matsunagalab/paper_higashida2021/tree/main/7eh3_all) gREST simulation input files for PDB-ID 7EH3 using the CDR regions and all potential energy terms as the solute
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+- [7eh3_dihedral/](https://github.com/matsunagalab/paper_higashida2021/tree/main/7eh3_dihedral) gREST simulation input files for PDB-ID 7EH3 using the CDR regions and dihedral terms as the solute
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