Title: Optimal clustering for quantum refinement of biomolecular structures: Q| R# 4

Authors: Y Wang, H Kruse, NW Moriarty, MP Waller, PV Afonine, …

DOI: 10.1101/2022.11.24.517825.abstract https://www.biorxiv.org/content/10.1101/2022.11.24.517825.abstract

Date: 2023-09-14 21:26:44

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Abstract: … 1c shows that ̅ obtained at HF-gCP-D3 level are smaller than GFN1-xTB, albeit at a higher computational cost. … MB also acknowledges support of the COST Action CA21101 “COSY”. …