The QMCube framework

Sargio Martí

This talk is about the new QMCube framework, whose main purpose is to facilitate performing several kind of multi-scale calculations, applied mainly to study biochemical systems. 
The QMCube is an ensemble of python modules, some of them binary compiled in order to boost performance, which allows to combine different external programs for both molecular and quantum mechanics in a single calculation (such as, among many others, Namd or Charmm with Gaussian or Terachem). Furthermore, it provides particular methodologies such as the on-the-fly string method, the electrostatic collective coordinate, transition state optimizations or plain potential of mean force calculations, which represent a wide range of techniques to perform theoretical studies.
In addition to present the main components of the suite, some of the results obtained from the study of de novo designed enzymes will be also shown.