This project is based on Olivier Rivoire's article (http://statbio.net/Papers/Rivoire_2020.pdf)
MD simulation techniques were used in the context of a simple model of catalysis. In theory, these simulations should have been used to show that the set of parameters found in Olivier Rivoire's article allows for efficient catalysis and this without using the transition state theory assumptions. Nevertheless, due to the time constraints of this internship, it was not possible to verify this. In addition to this simple verification, it would also have been interesting to use an optimization algorithm to get the best set of parameters from the MD simulations. This could have been done using a method such as gradient descent. A possible loss function would be the difference between the reaction rate with catalyst and without catalyst.