Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7

0501585 - ÚOCHB 2020 RIV US eng J - Článek v odborném periodiku
Kříž, Kristian - Řezáč, Jan
Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7.
Journal of Chemical Information and Modeling. Roč. 59, č. 1 (2019), s. 229-235. ISSN 1549-9596. E-ISSN 1549-960X
Grant CEP: GA ČR(CZ) GJ16-11321Y; GA MŠMT(CZ) EF16_019/0000729
Institucionální podpora: RVO:61388963
Klíčová slova: solvation free energies * electronic structure * NDDO approximations
Obor OECD: Physical chemistry
Impakt faktor: 4.549, rok: 2019
Způsob publikování: Omezený přístup
https://pubs.acs.org/doi/10.1021/acs.jcim.8b00681

An accurate description of solvation effects is of high importance in modeling biomolecular systems. Our main interest is to find an accurate yet efficient solvation model for semiempirical quantum-mechanical methods applicable to large protein-ligand complexes in the context of computer-aided drug design. We present a survey of readily available methods and a new reparametrization of the COSMO solvent model for PM6 and PM7 calculations in MOPAC. We have tested the reparametrized method on validation data sets of small drug-like molecules for which experimental solvation free energies are available as well as on a set of large model systems of the active site of carbonic anhydrase II interacting with a series of ligands for which experimental affinity values are known. In both cases, there is a significant improvement in accuracy after the reparametrization and the addition of a nonpolar term to the COSMO solvent model.
Trvalý link: http://hdl.handle.net/11104/0296379