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Establishing Computational Approaches Towards Identifying Malarial Allosteric Modulators: A Case Study of Plasmodium falciparum Hsp70s.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 22, p. 5574, doi. 10.3390/ijms20225574
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- Article
A New Synthetic Method for Tetraazatricyclic Derivatives and Evaluation of Their Biological Properties.
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- ChemistrySelect, 2018, v. 3, n. 48, p. 13613, doi. 10.1002/slct.201802930
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- Article
A multiscale ONIOM study of the buckminsterfullerene (C<sub>60</sub>) Diels–Alder reaction: from model design to reaction path analysis.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05319-0
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- Article
Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from <sup>1</sup>H NMR spectroscopy and transition state studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05204-w
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- Article
Arylquinolinecarboxamides: Synthesis, in vitro and in silico studies against Mycobacterium tuberculosis.
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- Journal of Heterocyclic Chemistry, 2021, v. 58, n. 11, p. 2140, doi. 10.1002/jhet.4340
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- Article
Structure Based Docking and Molecular Dynamic Studies of Plasmodial Cysteine Proteases against a South African Natural Compound and its Analogs.
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- Scientific Reports, 2016, p. 23690, doi. 10.1038/srep23690
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- Article
H NMR-Based Kinetic and Mechanistic Study of Unusual Skeletal Rearrangements of a Spirobornyl Tosylate Derivative.
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- Journal of Physical Organic Chemistry, 2011, v. 24, n. 1, p. 38, doi. 10.1002/poc.1699
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- Article
SYNTHESIS, CHARACTERIZATION AND DPPH SCAVENGING ACTIVITY OF SOME BENZIMIDAZOLE DERIVATIVES.
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- Bulletin of the Chemical Society of Ethiopia, 2018, v. 32, n. 2, p. 271, doi. 10.4314/bcse.v32i2.8
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- Article
SANCDB: a South African natural compound database.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0080-8
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- Article
Rationalising the retro‐Diels‐Alder fragmentation pattern of viscutins using electrospray interface‐tandem mass spectrometry coupled to theoretical modelling.
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- Rapid Communications in Mass Spectrometry: RCM, 2023, v. 37, n. 15, p. 1, doi. 10.1002/rcm.9592
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- Article
Insights into the Dynamics and Binding of Two Polyprotein Substrate Cleavage Points in the Context of the SARS-CoV-2 Main and Papain-like Proteases.
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- Molecules, 2022, v. 27, n. 23, p. 8251, doi. 10.3390/molecules27238251
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- Article
New Insights into the (A)Synchronicity of Diels–Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives.
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- Molecules, 2022, v. 27, n. 5, p. 1546, doi. 10.3390/molecules27051546
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- Article
Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library.
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- Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 3, p. 233, doi. 10.1142/S2737416521500101
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- Article
Seed Extract of Psoralea corylifolia and Its Constituent Bakuchiol Impairs AHL-Based Quorum Sensing and Biofilm Formation in Food- and Human-Related Pathogens.
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- Frontiers in Cellular & Infection Microbiology, 2018, v. 8, p. N.PAG, doi. 10.3389/fcimb.2018.00351
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- Article
In Silico Substrate-Binding Profiling for SARS-CoV-2 Main Protease (M pro) Using Hexapeptide Substrates.
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- Viruses (1999-4915), 2023, v. 15, n. 7, p. 1480, doi. 10.3390/v15071480
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- Article
1 ¹H NMR-Based Kinetic-Mechanistic Study of the Intramolecular Trans-esterification of 2-exo-3-exo-Dihydroxybornane Monoacrylate Esters.
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- South African Journal of Chemistry, 2013, v. 66, p. 140
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- Article
Crystallographic Analysis and Structural Revision of a Spiroterpenoid Rearrangement Product.
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- South African Journal of Chemistry, 2003, v. 56, p. 60
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- Article
Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay.
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- Scientific Reports, 2021, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-80722-2
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- Article
Isomerization of the 2-Norbornyl Carbocation.
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- European Journal of Organic Chemistry, 2015, v. 2015, n. 24, p. 5370, doi. 10.1002/ejoc.201500518
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- Article
AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00618-3
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- Article
SANCDB: an update on South African natural compounds and their readily available analogs.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00514-2
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- Article
Synthesis, Characterization and Biological Activity of Some Dithiourea Derivatives.
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- Acta Chimica Slovenica, 2020, v. 67, n. 3, p. 764, doi. 10.17344/acsi.2019.5689
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- Article
Benzimidazole or Diamide From a Reaction of Diamines and Carboxylic Acids or Acid Chlorides: Crystal Structures and Theoretical Studies.
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- Acta Chimica Slovenica, 2015, v. 62, n. 4, p. 986, doi. 10.17344/acsi.2015.1703
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- Article
Force Field Parameters for Fe 2+ 4 S 2− 4 Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies.
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- Molecules, 2021, v. 26, n. 10, p. 2929, doi. 10.3390/molecules26102929
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- Article
The Formation of 2,2,4-Trimethyl-2,3-dihydro-1H-1,5- Benzodiazepine from 1,2-Diaminobenzene in the Presence of Acetone.
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- Molecules, 2013, v. 18, n. 11, p. 14293, doi. 10.3390/molecules181114293
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- Article
DBU-Mediated cleavage of aryl- and heteroaryl disulfides.
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- ARKIVOC: Online Journal of Organic Chemistry, 2012, p. 245
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- Article