PDBlib is a library written in C, which provides basic functionality for accessing the PDB files (The Protein Data Bank format). It also supports the PQR format (extended PDB file for storing charges and radii of particular atoms). Basic application of this library is shown in the pdbrewrite.c file, which can be found in the library source pack. For more information see online manual.
Programs based on the PDBlib library
This program converts the atomic representation of the molecule into the beads representation. To do so, every residue defined in the PDB/PQR file is transformed into the single "atom". The transformation process is based on the principle of geometric average or mass weighted average. On the figure below you can see the graphical representations of the 4HDD protein before and after such a transformation.
Simple program for the calculation of the electric dipole moment of the molecule. Exemplary output is show below (calculation for the neutral form of 2VB1 protein).
Total charge on molecule [e]: 0.000000
Coordinations of referencing point [A]: [ 5.894193 9.706989 -3.917759] (GC)
Components of dipole moment [normalized]: [ 0.0604171 0.14642757 0.98737467]
Total dipole moment [Cm]: 3.061436e-28 (91.779529 D)
- Release Date: March 17, 2011
- MD5: c304212430027c5706e2fb0966194392
- Release Date: March 16, 2011
- MD5: efcb4a2aca05e6cd9a29302fd10220f8
- Release Date: November 21, 2010
- MD5: df9b8686fe6be9ec4f8e988251a4812b