(Q38894201)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

review article

1 reference

title

Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

main subject

computational chemistry

0 references

author

Nicolás Grimblat

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

Ariel M. Sarotti

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

author name string

Nicolas Grimblat

1

1 reference

7 September 2017

Ariel M Sarotti

2

1 reference

7 September 2017

language of work or name

English

0 references

publication date

13 July 2016

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

Chemistry—A European Journal

18 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

volume

22

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

issue

35

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

page(s)

12246-12261

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

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

18 March 2020

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Complete prediction of the 1H NMR spectrum of organic molecules by DFT calculations of chemical shifts and spin-spin coupling constants

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods: application to natural substances.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Determination of the relative stereochemistry of flexible organic compounds by Ab initio methods: conformational analysis and Boltzmann-averaged GIAO 13C NMR chemical shifts.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total synthesis and isolation of citrinalin and cyclopiamine congeners

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total synthesis of oxidized welwitindolinones and (-)-N-methylwelwitindolinone C isonitrile

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospective

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Computational modeling of a stereoselective epoxidation: reaction of carene with peroxyformic acid.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Calculated chemical shifts as a fine tool of conformational analysis: an unambiguous solution for haouamine alkaloids.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Predicting NMR spectra by computational methods: structure revision of hexacyclinol

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Improving the accuracy of computed 13C NMR shift predictions by specific environment error correction: fragment referencing.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

A multi-standard approach for GIAO (13)C NMR calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Artarborol, a nor-caryophyllane sesquiterpene alcohol from Artemisia arborescens. stereostructure assignment through concurrence of NMR data and computational analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Density functional theory calculation of 13C NMR shifts of diazaphenanthrene alkaloids: reinvestigation of the structure of samoquasine A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structure revision of spiroleucettadine, a sponge alkaloid with a bicyclic core meager in H-atoms

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Stereostructure assignment of medium-sized rings through an NMR-computational combined approach. Application to the new germacranes ketopelenolides C and D.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Relativistic Force Field: Parametrization of (13)C-(1)H Nuclear Spin-Spin Coupling Constants.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Chasing molecules that were never there: misassigned natural products and the role of chemical synthesis in modern structure elucidation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Survey of marine natural product structure revisions: a synergy of spectroscopy and chemical synthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structural revisions of natural products by total synthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total Synthesis and Structural Revision of Antibiotic CJ-16,264.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total synthesis and structural revision of (+)-muironolide a.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total synthesis of viridicatumtoxin B and analogues thereof: strategy evolution, structural revision, and biological evaluation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Computer–Based Structure Elucidation from Spectral Data

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structure revision of asperjinone using computer-assisted structure elucidation methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Oxasqualenoids from Laurencia viridis: Combined Spectroscopic-Computational Analysis and Antifouling Potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Synthetic and computational studies on the tricarboxylate core of 6,7-dideoxysqualestatin H5 involving a carbonyl ylide cycloaddition-rearrangement

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Cytotoxic activity of rearranged drimane meroterpenoids against colon cancer cells via down-regulation of β-catenin expression.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Strength by joining methods: combining synthesis with NMR, IR, and vibrational circular dichroism spectroscopy for the determination of the relative configuration in hemicalide

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Assignment of absolute configuration of 8α-hydroxy-13-hydroperoxylabd-14,17-dien-19,16;23,6α-diolide by computed NMR chemical shifts

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Biosynthetic insights provided by unusual sesterterpenes from the medicinal herb Aletris farinosa

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of (13)C chemical shifts

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Absolute configuration of amphidinin A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total Syntheses of Proposed (±)-Trichodermatides B and C.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Prediction of the structure of nobilisitine a using computed NMR chemical shifts

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Stereochemistry of the Black Tea Pigments Theacitrins A and C.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Gambierone, a Ladder-Shaped Polyether from the Dinoflagellate Gambierdiscus belizeanus

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Thelepamide: an unprecedented ketide-amino acid from Thelepus crispus, a marine annelid worm

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

First natural analogs of the cytotoxic thiodepsipeptide thiocoraline A from a marine Verrucosispora sp.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Peptidolipins B-F, antibacterial lipopeptides from an ascidian-derived Nocardia sp.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Forazoline A: marine-derived polyketide with antifungal in vivo efficacy

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structural assignment of a bis-cyclopentenyl-β-cyanohydrin formed via alkene metathesis from either a triene or a tetraene precursor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Trikentramides A-D, indole alkaloids from the Australian sponge Trikentrion flabelliforme.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Self-Sensitized Photooxygenation of 2H-Pyrans: Characterization of Unexpected Products Assisted by Computed Structural Elucidation and Residual Dipolar Couplings.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structure reassignment of laurefurenynes A and B by computation and total synthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Isolation and Total Synthesis of Stolonines A-C, Unique Taurine Amides from the Australian Marine Tunicate Cnemidocarpa stolonifera

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Formation of the unusual semivolatile diterpene rhizathalene by the Arabidopsis class I terpene synthase TPS08 in the root stele is involved in defense against belowground herbivory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Mollenynes B-E from the marine sponge Spirastrella mollis. Band-selective heteronuclear single quantum coherence for discrimination of bromo-chloro regioisomerism in natural products

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

ΔF508-CFTR correctors: synthesis and evaluation of thiazole-tethered imidazolones, oxazoles, oxadiazoles, and thiadiazoles

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Leiodermatolide, a potent antimitotic macrolide from the marine sponge Leiodermatium sp.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Case study of empirical and computational chemical shift analyses: reassignment of the relative configuration of phomopsichalasin to that of diaporthichalasin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Stereochemistry of complex marine natural products by quantum mechanical calculations of NMR chemical shifts: solvent and conformational effects on okadaic acid

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Belizentrin, a highly bioactive macrocycle from the dinoflagellate Prorocentrum belizeanum.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Stereochemical determination of five-membered cyclic ether acetogenins using a spin-spin coupling constant approach and DFT calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Lipopeptides from the tropical marine cyanobacterium Symploca sp.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Synthesis of the C1-C11 western fragment of madeirolide A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Stereochemical Studies of the Karlotoxin Class Using NMR Spectroscopy and DP4 Chemical-Shift Analysis: Insights into their Mechanism of Action

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily Relationships

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

The first cyclomegastigmane rhododendroside A from Rhododendron brachycarpum alleviates HMGB1-induced sepsis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total synthesis of the antimitotic marine macrolide (-)-leiodermatolide

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Synthesis and Antiproliferative Activity Evaluation of the Disulfide-Containing Cyclic Peptide Thiochondrilline C and Derivatives

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Structure of the lycorinine alkaloid nobilisitine A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Stereostructure assignment of flexible five-membered rings by GIAO 13C NMR calculations: prediction of the stereochemistry of elatenyne

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Determination of the Absolute Configuration of the Pseudo-Symmetric Natural Product Elatenyne by the Crystalline Sponge Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Synthesis of the enantiomer of the structure assigned to the natural product nobilisitine A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Mandelalides A-D, cytotoxic macrolides from a new Lissoclinum species of South African tunicate

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Total synthesis and stereochemical reassignment of mandelalide A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Revised stereochemistry of ficifolidione and its biological activities against insects and cells.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Protuboxepins A and B and protubonines A and B from the marine-derived fungus Aspergillus sp. SF-5044.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

Alkylammonium Guest Induced-Fit Recognition by a Flexible Dihomooxacalix[4]arene Derivative

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201601150

21 January 2018

Identifiers

DOI

10.1002/CHEM.201601150

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27405775%20AND%20SRC:MED&resulttype=core&format=json

18 March 2020

1 reference