Libraries of Extremely Localized Molecular Orbitals
Extremely localized molecular orbitals (ELMOs) are orbitals strictly localized on small molecular fragments (e.g., atoms, bonds or functional groups) and, due to their extreme localization, they can be considered as electronic LEGO® building blocks easily transferable from molecule to molecule.
Exploiting this property, we have recently constructed libraries of ELMOs that cover all the possible fragments of the twenty natural amino acids in all their possible protonation states and forms. The ELMO databanks enable to reconstruct approximate wavefunctions and electron densities of large proteins almost instantaneously. They also represent the starting point to develop both fast and original quantum mechanical methods to investigate large systems and accurate techniques to refine crystal structures of macromolecules |
Representative publications
- B. Meyer, B. Guillot, M. F. Ruiz-Lopez, A. Genoni*
Journal of Chemical Theory and Computation 12, 1052-1067 (2016)
- B. Meyer, B. Guillot, M. F. Ruiz-Lopez, C. Jelsch, A. Genoni*
Journal of Chemical Theory and Computation 12, 1068-1081 (2016)
- B. Meyer, A. Genoni*
The Journal of Physical Chemistry A 122, 8965-8981 (2018)