Introduction to QMzyme

QMzyme is a Python toolkit to facilitate (quantum mechanical) QM-based enzyme calculations. The GenerateModel module guides the process of generating QM-calculation ready truncated or partitioned enzyme models. The code framework can accept any input files MDAnalysis would accept to formulate an MDAnalysis Universe object. The QMzyme framework works with MDAnalysis modules to create more dynamic QMzyme objects: QMzymeAtom, QMzymeResidue, QMzymeRegion and QMzymeModel.

Quickstart

• Installation
• Requirements

Python API

• Main Modules
• QMzyme Object Structure
• Other Modules

Development Team

• Questions