[ Fonte: pdb2pqr ]
Pacote: pdb2pqr (3.5.2+dfsg-3)
Links para pdb2pqr
Recursos de Debian:
- Relatórios de bug
- Informação de desenvolvedor(a)
- Debian Changelog
- Arquivo de copyright
- Rastreador de patch Debian
Baixe o pacote-fonte pdb2pqr:
Mantenedores(as):
- Debian Med Packaging Team (QA Página, E-mail Arquivo)
- Steffen Moeller (QA Página)
- Manuel Prinz (QA Página)
- Andreas Tille (QA Página)
Fontes externas:
- Pagina principal [www.poissonboltzmann.org]
Pacotes similares:
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
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Download de pdb2pqr
Arquitetura | Tamanho do pacote | Tamanho instalado | Arquivos |
---|---|---|---|
all | 11.4 kB | 32.0 kB | [lista de arquivos] |