Dror, R. O., Dirks, R. M., Grossman, J. P., Xu, H. & Shaw, D. E. Biomolecular simulation: a computational microscope for molecular biology. Annu. Rev. Biophys. 41, 429–452 (2012). Article CAS PubMed Google Scholar Chipot, C. Free energy methods for the description of molecular processes. Annu. Rev. Biophys. 52, 113–138 (2023). Article CAS PubMed Google