Accurate benchmark calculations form an indispensable foundation for the development of new efficient simulation methods. At IOCB Prague, Jan Řezáč is building state-of-the-art benchmark sets especially for the calculations of non-covalent interactions. He also started the Non-Covalent Interactions Atlas project, where the data are openly accessible.
The first datasets to join NCI Atlas were sets on hydrogen bonding calculated at the gold standard level, further discussed in the paper in the Journal of Chemical Theory and Computation.
- Řezáč, J. Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding. Journal of Chemical Theory and Computation 2020, 16, 2355-2368. https://doi.org/10.1021/acs.jctc.9b01265
The other new benchmarking set prepared together with Kristian Kříž are the calculations of ligand interactions with protein fragments. This one focuses on the utilization of semiempirical quantum mechanical methods for computer-aided drug design and was published in the Journal of Chemical Information and Modeling.
- Kříž, K.; Řezáč, J. Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design. Journal of Chemical Information and Modeling 2020, 60, 1453-1460. https://doi.org/10.1021/acs.jcim.9b01171
