Simulaciones moleculares reproducibles con la ayuda de Python

This talk will quickly introduce a non-expert audience to the world of molecular dynamics simulations and some of its challenges. Special emphasis will be placed on how Python's features and functionalities and its scientific ecosystem accelerate research in the area, especially in the current times where the application of Machine Learning techniques are revolutionizing the field. This will be demonstrated with examples that make use of the OpenMM simulation tool and its system of libraries and tools (openmmtools, perses, among others).