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MIPGen

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Simple Molecular Interaction Potential Generator in Python

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Description

Molecular Interaction Potential Generator

MIPGEN is a python program that will calculate Molecular Interaction Potential grids
over a given molecule, that could be either a protein or a small organic compound (drug).

The output will be a series of grids with DX format (*.dx) that the user will be able
to visualize using any Molecular visualization program like VMD, PyMol, Chimera...

For more information on dependencies and usage, please read the Documentation.

Users are welcome to post any bug or request under BUGS & REQUESTS menu. (sourceforge account will be needed).

MIPGen Web Site

Features

  • Fully automatic MIP generation given a simple PDB file.
  • Open-source code. Users are welcome to contribute extending the probes or improving the code.
  • Calculate grid based molecular interaction potentials over peptides and other macromolecular systems (probably still slow for large systems)
  • Calculate MIP over small molecules
  • Customizable probes. Already implemented: Hydrophobic, H-Bond donor, H-Bond acceptor and electrostatics probes.
  • Automatic assignment of atom types to small molecules and proteins by interfacing with opensource Antechamber and tLeap from AmbertTools package (http://ambermd.org)

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Additional Project Details

Intended Audience

Advanced End Users, Developers, End Users/Desktop, Science/Research

User Interface

Console/Terminal

Programming Language

Python

Registered

2011-02-16
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