Published March 16, 2023
| Version v1
Dataset
Open
Computational design of the temperature optimum of an enzyme reaction
Authors/Creators
- 1. Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, SE-751 24 Uppsala, Sweden
- 2. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Tromsø - The Arctic University of Norway, N9037 Tromsø, Norway
- 3. Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, SE-751 24 Uppsala, Sweden and Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Tromsø - The Arctic University of Norway, N9037 Tromsø, Norway
Description
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.