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

[ Fonte: 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.

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Download de pdb2pqr

Baixe para todas as arquiteturas disponíveis

Arquitetura	Tamanho do pacote	Tamanho instalado	Arquivos
amd64	383.0 kB	2,934.0 kB	[lista de arquivos]
arm64	373.5 kB	2,925.0 kB	[lista de arquivos]
armel	363.1 kB	2,853.0 kB	[lista de arquivos]
armhf	364.8 kB	2,737.0 kB	[lista de arquivos]
i386	389.2 kB	2,878.0 kB	[lista de arquivos]
mips64el	373.3 kB	3,199.0 kB	[lista de arquivos]
mipsel	372.3 kB	3,128.0 kB	[lista de arquivos]
ppc64el	385.5 kB	3,169.0 kB	[lista de arquivos]
s390x	384.1 kB	3,085.0 kB	[lista de arquivos]