Literature DB >> 23793561

Walking in the woods with quantum chemistry--applications of quantum chemical calculations in natural products research.

Dean J Tantillo1.   

Abstract

This Highlight describes applications of quantum chemical calculations to problems in natural products chemistry, including the elucidation of natural product structures (distinguishing between constitutional isomers, distinguishing between diastereomers, and assigning absolute configuration) and determination of reasonable mechanisms for their formation.

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Year:  2013        PMID： 23793561     DOI： 10.1039/c3np70028c

Source DB:  PubMed          Journal:  Nat Prod Rep        ISSN： 0265-0568            Impact factor:   13.423


  23 in total

1.  Characterization by Empirical and Computational Methods of Dictyospiromide, an Intriguing Antioxidant Alkaloid from the Marine Alga Dictyota coriacea.

Authors:  Pengcheng Yan; Ge Li; Chaojie Wang; Jianzhang Wu; Zhongmin Sun; Gary E Martin; Xiao Wang; Mikhail Reibarkh; Josep Saurí; Kirk R Gustafson
Journal:  Org Lett       Date:  2019-09-06       Impact factor: 6.005

2.  Biosynthesis of the microtubule-destabilizing diterpene pseudolaric acid B from golden larch involves an unusual diterpene synthase.

Authors:  Sibongile Mafu; Prema Sambandaswami Karunanithi; Teresa Ann Palazzo; Bronwyn Lee Harrod; Selina Marakana Rodriguez; Iris Natalie Mollhoff; Terrence Edward O'Brien; Shen Tong; Oliver Fiehn; Dean J Tantillo; Jörg Bohlmann; Philipp Zerbe
Journal:  Proc Natl Acad Sci U S A       Date:  2017-01-17       Impact factor: 11.205

3.  Analysis of seven-membered lactones by computational NMR methods: proton NMR chemical shift data are more discriminating than carbon.

Authors:  Daniel J Marell; Susanna J Emond; Aman Kulshrestha; Thomas R Hoye
Journal:  J Org Chem       Date:  2014-01-06       Impact factor: 4.354

4.  Stereochemical revision of xylogranatin F by GIAO and DU8+ NMR calculations.

Authors:  Yannan Liu; Tina A Holt; Andrei Kutateladze; Timothy R Newhouse
Journal:  Chirality       Date:  2020-03-03       Impact factor: 2.437

5.  Unequivocal determination of complex molecular structures using anisotropic NMR measurements.

Authors:  Yizhou Liu; Josep Saurí; Emily Mevers; Mark W Peczuh; Henk Hiemstra; Jon Clardy; Gary E Martin; R Thomas Williamson
Journal:  Science       Date:  2017-04-07       Impact factor: 47.728

6.  Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns.

Authors:  Felix Hoffmann; Da-Wei Li; Daniel Sebastiani; Rafael Brüschweiler
Journal:  J Phys Chem A       Date:  2017-04-17       Impact factor: 2.781

7.  A guide to small-molecule structure assignment through computation of (¹H and ¹³C) NMR chemical shifts.

Authors:  Patrick H Willoughby; Matthew J Jansma; Thomas R Hoye
Journal:  Nat Protoc       Date:  2014-02-20       Impact factor: 13.491

8.  A cytochrome P450 serves as an unexpected terpene cyclase during fungal meroterpenoid biosynthesis.

Authors:  Yit-Heng Chooi; Young J Hong; Ralph A Cacho; Dean J Tantillo; Yi Tang
Journal:  J Am Chem Soc       Date:  2013-11-01       Impact factor: 15.419

9.  Biosynthesis of lycosantalonol, a cis-prenyl derived diterpenoid.

Authors:  Jiachen Zi; Yuki Matsuba; Young J Hong; Alana J Jackson; Dean J Tantillo; Eran Pichersky; Reuben J Peters
Journal:  J Am Chem Soc       Date:  2014-11-21       Impact factor: 15.419

10.  Mechanism, kinetics and selectivity of selenocyclization of 5-alkenylhydantoins: an experimental and computational study.

Authors:  Biljana M Šmit; Radoslav Z Pavlović; Dejan A Milenković; Zoran S Marković
Journal:  Beilstein J Org Chem       Date:  2015-10-07       Impact factor: 2.883
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