eLxr packages [ bianca ]
[ ソース: pdb2pqr ]
パッケージ: pdb2pqr (3.6.1+dfsg-1)
Preparation of protein structures for electrostatics calculations
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
その他の pdb2pqr 関連パッケージ
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
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- dep: python3-numpy
- Python library for numerical computations (Python 3)
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- dep: python3-pdb2pqr
- Preparation of protein structures for electrostatics calculations
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- sug: apbs
- Adaptive Poisson Boltzmann Solver