Paket: python3-pdb2pqr (3.5.2+dfsg-3)

Länkar för python3-pdb2pqr

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Debian Med Packaging Team (QA-sida, E-postarkiv)
Steffen Moeller (QA-sida)
Manuel Prinz (QA-sida)
Andreas Tille (QA-sida)

Externa resurser:

Hemsida [www.poissonboltzmann.org]

Liknande paket:

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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Hämta python3-pdb2pqr

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Arkitektur	Paketstorlek	Installerad storlek	Filer
all	132,3 kbyte	1.142,0 kbyte	[filförteckning]