Benchmarking density functional theory and its applications to non-covalent interactions in biological systems
Hargis, Jacqueline Connie
MetadataShow full item record
Density functional theory is used to delve into a variety of biological systems that possess non-covalent interactions. Non-covalent interactions are known to be difficult to examine using theoretical methods. Ab initio methods can be used to benchmark density functionals, therefore accuracy can be obtained for systems of a certain chemical nature. Works studied here possess intramolecular hydrogen bonding, intermolecular hydrogen bonding, and pi-pi interactions. The remarkably short intramolecular hydrogen bond of malonaldehyde, the mechanistic nature of the double proton transfer in the formamide dimer, and the intercalation of a benzo[a]pyrene diol epoxide into DNA are examined.