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[ 源代码: pdb2pqr ]
软件包: pdb2pqr (2.1.1+dfsg-2)
pdb2pqr 的相关链接
Trisquel 的资源:
下载源码包 pdb2pqr:
维护者:
Original Maintainers:
- Debian Med (Mail Archive)
- Steffen Moeller
- Manuel Prinz
- Andreas Tille
外部的资源:
- 主页 [pdb2pqr.poissonboltzmann.org]
相似软件包:
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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同时作为一个虚包由这些包填实: libc6-udeb
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