Computational design of the temperature optimum of an enzyme reaction

This repository accompanies the following publication: (added upon publication)

EVB.zip contains input files for simulations performed with Q. It contains a topology file, a fep file and a input files used to perform minimization, equilibration and FEP/EVB simulations on a psychrophilic amylase. The version of Q used in this research is also available on Zenodo: 10.5281/zenodo.7940182

Fig_2.zip contains raw data and python code used to generate the subplots shown in figure 2 in the publication. The python code is in the form of an ipython notebook.