软件包：pdb2pqr（2.1.1+dfsg-7+deb11u1）

[ 源代码： pdb2pqr  ]

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.

其他与 pdb2pqr 有关的软件包

• dep: libc6 (>= 2.29)

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  GCC 支持库

• dep: libstdc++6 (>= 5.2)

  GNU 标准 C++ 库，第3版

• dep: python3

  交互式高级面向对象语言（默认 python3 版本）

  dep: python3 (<< 3.10)

  dep: python3 (>= 3.9~)

• dep: python3-networkx

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• dep: python3-numpy

  Fast array facility to the Python 3 language

• sug: apbs

  Adaptive Poisson Boltzmann Solver

• enh: autodocktools

  软件包暂时不可用

下载 pdb2pqr

下载可用于所有硬件架构的

硬件架构	软件包大小	安装后大小	文件
i386	389.2 kB	2,878.0 kB	[文件列表]