Paket: pdb2pqr (2.1.1+dfsg-7+deb11u1)

pdb2pqr için bağlantılar

Debian Kaynakları:

pdb2pqr Kaynak Paketini İndir:

Geliştiriciler:

Dış Kaynaklar:

Ana Sayfa [www.cgl.ucsf.edu]

Benzer paketler:

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.

pdb2pqr ile İlgili Diğer Paketler

bağımlılıklar

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önerilen

enhances

dep: libc6 (>= 2.29)

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
dep: libgcc-s1 (>= 3.0)

GCC support library
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

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Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
ppc64el	385,5 kB	3.169,0 kB	[dosya listesi]