Literature DB >> 29900461

Questions in natural products synthesis research that can (and cannot) be answered using computational chemistry.

Dean J Tantillo1.   

Abstract

Questions of relevance to those working in the field of natural products synthesis that can be answered, at least in part, using computational chemistry approaches are described. Illustrative examples are provided, as are descriptions of limitations.

Entities:  

Year:  2018        PMID： 29900461      PMCID： PMC6205925          DOI： 10.1039/c8cs00298c

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN： 0306-0012            Impact factor:   54.564


  39 in total

1.  The Cationminus signpi Interaction.

Authors:  Jennifer C. Ma; Dennis A. Dougherty
Journal:  Chem Rev       Date:  1997-08-05       Impact factor: 60.622

Review 2.  Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.

Authors:  Gui-Juan Cheng; Xinhao Zhang; Lung Wa Chung; Liping Xu; Yun-Dong Wu
Journal:  J Am Chem Soc       Date:  2015-01-27       Impact factor: 15.419

3.  Total Synthesis of Aquatolide.

Authors:  Jordy M Saya; Klaas Vos; Roel A Kleinnijenhuis; Jan H van Maarseveen; Steen Ingemann; Henk Hiemstra
Journal:  Org Lett       Date:  2015-07-17       Impact factor: 6.005

4.  Attenuation of London Dispersion in Dichloromethane Solutions.

Authors:  Robert Pollice; Marek Bot; Ilia J Kobylianskii; Ilya Shenderovich; Peter Chen
Journal:  J Am Chem Soc       Date:  2017-09-05       Impact factor: 15.419

5.  Predicting NMR spectra by computational methods: structure revision of hexacyclinol.

Authors:  Scott D Rychnovsky
Journal:  Org Lett       Date:  2006-06-22       Impact factor: 6.005

6.  How to Compute Electron Ionization Mass Spectra from First Principles.

Authors:  Christoph Alexander Bauer; Stefan Grimme
Journal:  J Phys Chem A       Date:  2016-05-20       Impact factor: 2.781

7.  Dynamics and the failure of transition state theory in alkene hydroboration.

Authors:  Yatsandra Oyola; Daniel A Singleton
Journal:  J Am Chem Soc       Date:  2009-03-11       Impact factor: 15.419

8.  The correct structure of aquatolide-experimental validation of a theoretically-predicted structural revision.

Authors:  Michael W Lodewyk; Cristian Soldi; Paul B Jones; Marilyn M Olmstead; Juan Rita; Jared T Shaw; Dean J Tantillo
Journal:  J Am Chem Soc       Date:  2012-11-05       Impact factor: 15.419

9.  A case study of the mechanism of alcohol-mediated Morita Baylis-Hillman reactions. The importance of experimental observations.

Authors:  R Erik Plata; Daniel A Singleton
Journal:  J Am Chem Soc       Date:  2015-03-13       Impact factor: 15.419

10.  Cryptic post-transition state bifurcations that reduce the efficiency of lactone-forming Rh-carbenoid C-H insertions.

Authors:  Stephanie R Hare; Dean J Tantillo
Journal:  Chem Sci       Date:  2016-10-21       Impact factor: 9.825
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  3 in total

1.  Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids.

Authors:  Masha Elkin; Anthony C Scruse; Aneta Turlik; Timothy R Newhouse
Journal:  Angew Chem Int Ed Engl       Date:  2018-12-21       Impact factor: 15.336

2.  Computation-guided asymmetric total syntheses of resveratrol dimers.

Authors:  Masaya Nakajima; Yusuke Adachi; Tetsuhiro Nemoto
Journal:  Nat Commun       Date:  2022-01-10       Impact factor: 17.694

3.  Understanding the competing pathways leading to hydropyrene and isoelisabethatriene.

Authors:  Shani Zev; Marion Ringel; Ronja Driller; Bernhard Loll; Thomas Brück; Dan T Major
Journal:  Beilstein J Org Chem       Date:  2022-08-04       Impact factor: 2.544
  3 in total

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