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[ 原始碼： pdb2pqr ]
套件： pdb2pqr (2.1.1+dfsg-8)
pdb2pqr 的相關超連結
Trisquel 的資源：
下載原始碼套件 pdb2pqr：
維護者：
Original Maintainers:
- Debian Med Packaging Team (郵件存檔)
- Steffen Moeller
- Manuel Prinz
- Andreas Tille
外部的資源：
- 主頁 [www.poissonboltzmann.org]
相似套件：
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
This package also includes PropKa, a tool to modify the protonation state of protein structures in the Protein Data Bank (PDB) format to match a given pKa value. It can also be used to refine NMR structures, which often yield inaccurate pKa values for some residues.
其他與 pdb2pqr 有關的套件
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- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
同時作為一個虛擬套件由這些套件提供： libc6-udeb
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- dep: libgcc-s1 (>= 3.0) [除 armhf]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.11)
- dep: python3 (>= 3.10~)
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- dep: python3-networkx
- tool to create, manipulate and study complex networks (Python3)
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- dep: python3-numpy
- Fast array facility to the Python 3 language
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- sug: apbs
- Adaptive Poisson Boltzmann Solver
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- enh: autodocktools
- 套件暫時不可用