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Abstract
Quantum mechanical theories are used to search and optimized the conformations of proposed small molecule candidates for treatment of SARS-CoV-2. These candidate compounds are taken from what is reported in the news and in other pre-peer-reviewed literature (e.g. ChemRxiv, bioRxiv). The goal herein is to provided predicted structures and relative conformational stabilities for selected drug and ligand candidates, in the hopes that other research groups can make use of them for developing a treatment.
Initial exploration for conformations are performed at the HF/6-31G(d)//HF/6-31G(d) theory level, which are then further optimized at more rigorous theory levels (e.g. B97-D3BJ/cc-pVTZ//B97-D3BJ/cc-pVTZ). The resulting structures are made available via GitHub.
Initial exploration for conformations are performed at the HF/6-31G(d)//HF/6-31G(d) theory level, which are then further optimized at more rigorous theory levels (e.g. B97-D3BJ/cc-pVTZ//B97-D3BJ/cc-pVTZ). The resulting structures are made available via GitHub.
