套件：pdb2pqr（2.1.1+dfsg-7+deb11u1）

[ 原始碼： 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.

其他與 pdb2pqr 有關的套件

• dep: libc6 (>= 2.29)

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

• dep: libgcc-s1 (>= 3.0) [除 armel, armhf]

  GCC 支援函式庫

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

• dep: python3

  interactive high-level object-oriented language (default python3 version)

  dep: python3 (<< 3.10)

  dep: python3 (>= 3.9~)

• dep: python3-networkx

  tool to create, manipulate and study complex networks (Python3)

• dep: python3-numpy

  Fast array facility to the Python 3 language

• sug: apbs

  Adaptive Poisson Boltzmann Solver

• enh: autodocktools

  套件暫時不可用

下載 pdb2pqr

下載可用於所有硬體架構的

硬體架構	套件大小	安裝後大小	檔案
amd64	383。0 kB	2，934。0 kB	[檔案列表]
arm64	373。5 kB	2，925。0 kB	[檔案列表]
armel	363。1 kB	2，853。0 kB	[檔案列表]
armhf	364。8 kB	2，737。0 kB	[檔案列表]
i386	389。2 kB	2，878。0 kB	[檔案列表]
mips64el	373。3 kB	3，199。0 kB	[檔案列表]
mipsel	372。3 kB	3，128。0 kB	[檔案列表]
ppc64el	385。5 kB	3，169。0 kB	[檔案列表]
s390x	384。1 kB	3，085。0 kB	[檔案列表]