Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning

Author:

Li Jie1ORCID,Liang Jiashu1ORCID,Wang Zhe1ORCID,Ptaszek Aleksandra L.23,Liu Xiao1,Ganoe Brad1ORCID,Head-Gordon Martin14ORCID,Head-Gordon Teresa145ORCID

Affiliation:

1. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Christian Doppler Laboratory for High-Content Structural Biology and Biotechnology, Department of Structural and Computational Biology, Max Perutz Laboratories, University of Vienna, Campus Vienna Biocenter 5, Vienna 1030, Austria

3. Laboratory for Computer-Aided Molecular Design, Division of Medicinal Chemistry, Otto Loewi Research Center, Medical University Graz, Neue Stiftingtalstrasse 6/III, Graz 8010, Austria

4. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

5. Departments of Bioengineering and Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

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