pdb2pqr

Preparation of protein structures for electrostatics calculations

Description

PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations. It thus provides a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include:

* Adding a limited number of missing heavy atoms to biomolecular structures

* Determining side-chain pKas

* Placing missing hydrogens

* Optimizing the protein for favorable hydrogen bonding

* Assigning charge and radius parameters from a variety of force fields

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Homepage

https://www.poissonboltzmann.org

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