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How to keep chain ID / IDs in GROMACS?

In GROMACS , while converting pdb file (monomer or multimer) into .gro file, it do not preserve the chain ID information. Due to the lack of chain ID information, pdb file retrieved from .gro file at any stage of the simulation has missing chain IDs and pdb file can not be visualized properly in PYMOL / RASMOL . There are two ways to convert .gro file into .pdb Lets say your protein name is xyz.pdb 1] gmx editconf -f xyz.gro -o xyz.pdb 2] gmx trjconv -f  xyz.gro -o xyz.pdb -s xyz.tpr Only ' trjconv ' will retrieve the chain ID information for all the chains. and not ' editconf '. If you have monomer protein and wish to assign any chain ID then following command will be of your interest: gmx editconf -f xyz.gro -o xyz.pdb -label [ chain-ID ]

Evaluation and Validation of Protein Structures (Single or Multiple)

Single (or Multiple) Model Protein Structure Analysis   VADAR (Volume, Area, Dihedral Angle Reporter) is a compilation of more than 15 different algorithms and programs for analyzing and assessing peptide and protein structures from their PDB coordinate data. The results have been validated through extensive comparison to published data and careful visual inspection.  The VADAR web server supports the submission of either PDB formatted files or PDB accession numbers.  VADAR produces extensive tables and high quality graphs for quantitatively and qualitatively assessing protein structures determined by X-ray crystallography, NMR spectroscopy, 3D-threading or homology modelling.     ResProx ( Res olution-by- prox y or Res(p)) is a web server that predicts the atomic resolution of NMR protein structures using only PDB coordinate data as input. More specfically, ResProx uses machine lea...

Membrane Protein Lipid Composition Atlas

Membrane Protein Lipid Composition Atlas 1. Archaebacterial membrane 2. Bacterial Gram-negative inner membrane 3. Bacterial Gram-negative outer membrane 4. Bacterial Gram-positive outer membrane 5. Bacterial Gram-positive plasma membrane 6. Chloroplast inner membrane 7. Chloroplast outer membrane 8. Cytoplasmic granule membrane 9. Endoplasmic reticulum membrane 10. Endosome membrane 11. Eukaryotic plasma membrane 12. Golgi membrane 13. Lysosome membrane 14. Mitochondrial inner membrane 15. Mitochondrial outer membrane 16. Nuclear inner membrane 17. ...

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PhD Vacancy Bioinformatics

PhD Vacancy Chemoinformatics