Detalhe da pesquisa
1.
Discovery of unusual dimeric piperazyl cyclopeptides encoded by a Lentzea flaviverrucosa DSM 44664 biosynthetic supercluster.
Proc Natl Acad Sci U S A
; 119(17): e2117941119, 2022 04 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-35439047
2.
Study of heavy atom influence on poly-halogenated compounds using DP4/MM-DP4+/DP4+: insights and trends.
Org Biomol Chem
; 22(12): 2435-2442, 2024 Mar 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-38416037
3.
Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen-Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory.
Chemistry
; 29(35): e202300420, 2023 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36973182
4.
Road Map Toward Computer-Guided Total Synthesis of Natural Products. The Dysiherbol A Case Study: What if Serendipity Hadn't Intervened?
J Org Chem
; 88(19): 14156-14164, 2023 10 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37728229
5.
E/Z configurational determination of oximes and related derivatives through quantum mechanics NMR calculations: scope and limitations of the leading probabilistic methods.
Org Biomol Chem
; 21(14): 2935-2940, 2023 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36942946
6.
InCl3-catalyzed intramolecular carbonyl-olefin metathesis.
Org Biomol Chem
; 21(40): 8141-8151, 2023 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-37779456
7.
DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation.
J Nat Prod
; 86(10): 2360-2367, 2023 10 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37721602
8.
A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide.
Nat Prod Rep
; 39(1): 58-76, 2022 01 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-34212963
9.
BOPHY-Fullerene C60 Dyad as a Photosensitizer for Antimicrobial Photodynamic Therapy.
Chemistry
; 28(5): e202103884, 2022 Jan 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-34878698
10.
Chemical Stability of Petrichorins.
J Org Chem
; 87(24): 16847-16850, 2022 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36475686
11.
May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts.
Mar Drugs
; 20(11)2022 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36355022
12.
NMR Calculations with Quantum Methods: Development of New Tools for Structural Elucidation and Beyond.
Acc Chem Res
; 53(9): 1922-1932, 2020 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32794691
13.
Sensitivity Analysis of DP4+ with the Probability Distribution Terms: Development of a Universal and Customizable Method.
J Org Chem
; 86(12): 8544-8548, 2021 06 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34101443
14.
BF3·OEt2-Catalyzed Unexpected Stereoselective Formation of 2,4-trans-Diallyl-2-methyl-6-aryltetrahydro-2H-pyrans with Quaternary Stereocenters.
J Org Chem
; 86(9): 6518-6527, 2021 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33904736
15.
Thermal decomposition of hexamethylenetetramine: mechanistic study and identification of reaction intermediates via a computational and NMR approach.
Org Biomol Chem
; 19(34): 7374-7378, 2021 09 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34612361
16.
In Silico Reassignment of (+)-Diplopyrone by NMR Calculations: Use of a DP4/J-DP4/DP4+/DIP Tandem to Revise Both Relative and Absolute Configuration.
J Org Chem
; 85(17): 11566-11570, 2020 09 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32786623
17.
Re-Engineering Organocatalysts for Asymmetric Friedel-Crafts Alkylation of Indoles through Computational Studies.
J Org Chem
; 85(15): 9969-9978, 2020 08 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32644813
18.
Design, synthesis and evaluation of novel levoglucosenone derivatives as promising anticancer agents.
Bioorg Med Chem Lett
; 30(14): 127247, 2020 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32527547
19.
Looking at the big picture in activation strain model/energy decomposition analysis: the case of the ortho-para regioselectivity rule in Diels-Alder reactions.
Org Biomol Chem
; 18(6): 1104-1111, 2020 02 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31950965
20.
Total Synthesis and Structural Validation of Phosdiecin A via Asymmetric Alcohol-Mediated Carbonyl Reductive Coupling.
J Am Chem Soc
; 141(35): 13778-13782, 2019 09 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-31433167