Use organic solvents in your Drug Design project

With pyMDMix python package, easily set up and analyze molecular dynamics simulations of your target protein to unveil high affinity interaction spots and characterize their chemical nature.

Welcome to MDMix website

MDMix methodology, applied in the field of computational drug discovery, identifies high affinity interaction spots over macromolecular systems by means of molecular dynamics simulations using solvent mixtures as solvation conditions. pyMDMix is a python module and user interface that aims to ease the application of such technique.

In this site you will learn about the MDMix methodology and how it can be useful in your Structure Based Drug Design project (SBDD). Learn to install and use pyMDMix package here presented to set up and analyze simulations of the biomolecule target of your project in aqueous-organic mixtures.

Head to MDMis method for discovering the applications and motivations behind the project or jump to pyMDMix sections where you can find documentation about the program.

Recent blog posts


Uninstalling pyMDMix

Unfortunately, python does not provide an official uninstaller. To uninstall pyMDMix we must locate were the installation took place and manually remove the module folder. Dependencies also need to be uninstalled manually. This process is also recommended when updating to a newer version of pyMDMix to avoid version clashes.  Locate python packages installation folder. For […]

Get it!

Download source files and follow online documentation for installation instructions

Get pyMDMix

Installation Guide

pyMDMix is easily installed in any platform. It is tested under Linux and Mac OSX platforms. Follow this link to check installation instructions.



Find starting tutorials in the Blog. More tutorials on detailed topics will be uploaded soon.