NMR calculation resources: CP3 and DP4
the goodman group university of cambridge jonathan goodman contact us data people programs publications highlights: #sketchBINOL c2k CP3: NMR data DP4: NMR data force field evaluation InChIKey collision RInChI project solubility challenge wiki (intranet) Assignment of stereochemistry and structure using CP3 and DP4 Resources CP3 DP4 PyDP4v0.4.zip GitHub: KristapsE/PyDP4 GenStats Publications DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure A. Howarth, K. Ermanis and J. M. Goodman Chemical Science 2020, 11, 4351-4359. DOI: 10.1039/D0SC00442A Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation S. G. Smith and J. M. Goodman J. Org. Chem. 2009, 74, 4597-4607. DOI: 10.1021/jo900408d Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability S. G. Smith and J. M. Goodman J. Am. Chem. Soc. 2010, 132, 12946-12959. DOI: 10.1021/ja105035r Expanding DP4: Application to drug compounds and automation K. Ermanis, K. E. B. Parkes, T. Agback and J. M. Goodman Org. Biomol. Chem. 2016, 14, 3943-3949. DOI: 10.1039/C6OB00015K CHESHIRE, the Chemical Shift Repository for Computed NMR Scaling Factors (Tantillo Group) © Goodman Group, 2005-2023; privacy; last updated July 21, 2023
