Electronic structure methods are an essential tool for gaining insight into complex biochemical processes like enzymatic catalysis. However, the simultaneous quantum mechanical (QM) treatment of covalent and non-covalent interactions, necessary in the description of such large chemical and biological systems, poses a challenge due to the poor scaling associated with electronic structure methods. Therefore, we present here the development of computationally inexpensive approaches based on small basis-set Hartree-Fock (HF) and density-functional theory (DFT) that can accurately predict various molecular properties. The presented approaches will utilize the newly developed atom-centered potentials (ACP), which share the same functional form as generally used effective-core potentials.<sup> </sup>Instead of replacing electrons, the ACP allow for an economical means of simultaneously correcting for the absence of correlation (or deficiencies in exchange-correlation density functionals), basis set incompleteness, and other shortcomings of the underlying methodology. This ongoing work builds upon the success of our previous work on ACP corrections for a dispersion-corrected minimal-basis-set HF method. In this poster, we present the ongoing work on the development of new versions of ACP (for H, B, C, N, O, F, Si, P, S, Cl atom) to be used with small basis sets (such as MINIs, 6-31G(d), def2-SVPD) and HF approximation or popular DFT methods (such as BLYP, M062X, B3LYP, PBE0, CAM-B3LYP). The ACP development process requires training and testing relative to high-quality reference data either taken from literature or newly designed (if missing from the literature). The design of the new benchmark data sets will also be highlighted which include our work on construction of diverse database of polypeptide conformational energies (PEPCONF database), bond dissociation enthalpies (BDE48 database), and reaction barrier height energies (BH10 database). Finally, some practical examples such as application of ACP for modeling proteins and enzymatic reactions will be depicted to show the versatile capability of the ACP approach towards modeling of large molecular systems.

Fast and accurate electronic structure modeling of large molecular systems using atom-centered potentials

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.