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Exploring the flap dynamics of the South African HIV subtype C protease in presence of FDA‐approved inhibitors: MD study.
- Published in:
- Chemical Biology & Drug Design, 2018, v. 92, n. 5, p. 1899, doi. 10.1111/cbdd.13364
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- Publication type:
- Article
Binding Free Energy Calculations of Nine FDA-approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer.
- Published in:
- 2016
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- Publication type:
- Editorial
The Impact of Active Site Mutations of South African HIV PR on Drug Resistance: Insight from Molecular Dynamics Simulations, Binding Free Energy and Per-Residue Footprints.
- Published in:
- Chemical Biology & Drug Design, 2014, v. 83, n. 4, p. 472, doi. 10.1111/cbdd.12262
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- Publication type:
- Article
Comparison of the Molecular Dynamics and Calculated Binding Free Energies for Nine FDA-Approved HIV-1 PR Drugs Against Subtype B and C-SA HIV PR.
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- Chemical Biology & Drug Design, 2013, v. 81, n. 2, p. 208, doi. 10.1111/cbdd.12063
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- Publication type:
- Article
Molecular Modeling of T. rangeli, T. brucei gambiense, and T. evansi Sialidases in Complex with the DANA Inhibitor.
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- Chemical Biology & Drug Design, 2012, v. 80, n. 1, p. 114, doi. 10.1111/j.1747-0285.2012.01380.x
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- Publication type:
- Article
Novel Linear Diamine Disubstituted Polycyclic 'Cage' Derivatives as Potential Antimycobacterial Candidates.
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- Chemical Biology & Drug Design, 2011, v. 78, n. 6, p. 1022, doi. 10.1111/j.1747-0285.2011.01242.x
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- Publication type:
- Article
In Vitro Antifungal and Antibacterial Activities of Pentacycloundecane Tetra-Amines.
- Published in:
- Chemical Biology & Drug Design, 2011, v. 77, n. 4, p. 295, doi. 10.1111/j.1747-0285.2011.01055.x
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- Publication type:
- Article
Inhibition of Mycobacterium tuberculosis L,D‐Transpeptidase 5 by Carbapenems: MD and QM/MM Mechanistic Studies.
- Published in:
- ChemistrySelect, 2018, v. 3, n. 48, p. 13603, doi. 10.1002/slct.201803184
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- Publication type:
- Article
Neutralizing Carbapenem Resistance by Co-Administering Meropenem with Novel β-Lactam-Metallo-β-Lactamase Inhibitors.
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- Antibiotics (2079-6382), 2023, v. 12, n. 4, p. 633, doi. 10.3390/antibiotics12040633
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- Publication type:
- Article
Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4196-z
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- Publication type:
- Article
Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3084-z
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- Publication type:
- Article
The Driving Force for the Acylation of β‐Lactam Antibiotics by L,D‐Transpeptidase 2: Quantum Mechanics/Molecular Mechanics (QM/MM) Study.
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- ChemPhysChem, 2019, v. 20, n. 9, p. 1126, doi. 10.1002/cphc.201900173
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- Publication type:
- Article
The Heterogeneous Aminohydroxylation Reaction Using Hydrotalcite-Like Catalysts Containing Osmium.
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- Catalysts (2073-4344), 2018, v. 8, n. 11, p. 547, doi. 10.3390/catal8110547
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- Publication type:
- Article
Synthesis and NMR elucidation of novel tetrapeptides.
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- Journal of Peptide Science, 2012, v. 18, n. 2, p. 114, doi. 10.1002/psc.1423
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- Publication type:
- Article
Total synthesis of a depsidomycin analogue by convergent solid-phase peptide synthesis and macrolactonization strategy for antitubercular activity.
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- Journal of Peptide Science, 2011, v. 17, n. 10, p. 683, doi. 10.1002/psc.1389
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- Publication type:
- Article
Molecular modelling studies of synthesized pentacyclo-undecane peptides as potential HIV-1 wild type C-SA protease inhibitors.
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- Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P1
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- Publication type:
- Article
Potential inhibition of HIV-1 encapsidation by oligoribonucleotide--dendrimer nanoparticle complexes.
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- International Journal of Nanomedicine, 2017, v. 12, p. 317, doi. 10.2147/IJN.S114446
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- Publication type:
- Article
N-Valine-2-(3,5-dimethy-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)Benzamide: Synthesis, X-ray Structure and Hirshfeld Surface Analysis.
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- Journal of Chemical Crystallography, 2019, v. 49, n. 2, p. 65, doi. 10.1007/s10870-018-0733-3
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- Publication type:
- Article
COVID‐19 vaccine adverse events: Evaluating the pathophysiology with an emphasis on sulfur metabolism and endotheliopathy.
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- European Journal of Clinical Investigation, 2024, v. 54, n. 10, p. 1, doi. 10.1111/eci.14296
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- Publication type:
- Article
Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study.
- Published in:
- Journal of Biomedical Science, 2015, v. 22, n. 1, p. 1, doi. 10.1186/s12929-015-0115-5
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- Publication type:
- Article
DFT study of the acid-catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 4, p. n/a, doi. 10.1002/qua.25497
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- Publication type:
- Article
Nanotechnology and the Treatment of HIV Infection.
- Published in:
- Viruses (1999-4915), 2012, v. 4, n. 4, p. 488, doi. 10.3390/v4040488
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- Publication type:
- Article
Crystal structure of methyl (1-phenylethyl) carbamate, C<sub>10</sub>H<sub>13</sub>NO<sub>2</sub>.
- Published in:
- Zeitschrift für Kristallographie / New Crystal Structures, 2018, v. 233, n. 4, p. 561, doi. 10.1515/ncrs-2017-0320
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- Publication type:
- Article
Crystal structure of 5,11,17,23-tetra(tert-butyl)-25,26,27,28-tetrahexoxycalix[4]arene, C<sub>68</sub>H<sub>104</sub>O<sub>4</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 3, p. 397, doi. 10.1515/ncrs-2016-0286
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- Publication type:
- Article
Crystal structure of 4,10,16,22-tetrahydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetraethylphenylresorcin[4]arene - ethyl acetate (1/1), C<sub>68</sub>H<sub>72</sub>O<sub>10</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 2, p. 305, doi. 10.1515/ncrs-2016-0253
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- Publication type:
- Article
Crystal structure of N-phenyl-2-(pyridin-4-ylcarbonyl)hydrazinecarboxamide with Z' = 4, C<sub>13</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2016, v. 231, n. 2, p. 649, doi. 10.1515/ncrs-2015-0229
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- Publication type:
- Article
Crystal structure of butyl 2-(3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)benzoate, C<sub>16</sub>H<sub>20</sub>N<sub>2</sub>O<sub>4</sub>S.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2016, v. 231, n. 2, p. 373, doi. 10.1515/ncrs-2014-9094
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- Publication type:
- Article
Crystal structure of potassium 4-(2-carboxyphenyl)-3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide monohydrate, C<sub>12</sub>H<sub>13</sub>KN<sub>2</sub>O<sub>5</sub>S.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2015, v. 230, n. 3, p. 211, doi. 10.1515/ncrs-2014-9132
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- Publication type:
- Article
Crystal structure of bis(dicyclohexylammonium) 4-(2-carboxylatophenyl)- 3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol monosolvate, C<sub>37</sub>H<sub>62</sub>N<sub>4</sub>O<sub>5</sub>S.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2015, v. 230, n. 1, p. 53, doi. 10.1515/ncrs-2014-0209
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- Publication type:
- Article
Crystal structure of 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl) ethyl]-1H-imidazole, C<sub>16</sub>H<sub>13</sub>Cl<sub>3</sub>N<sub>2</sub>OS.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2015, v. 230, n. 1, p. 5, doi. 10.1515/ncrs-2014-0210
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- Publication type:
- Article
Crystal structure of 2-(2,4-dioxopentan-3-yl)benzoic acid, C<sub>12</sub>H<sub>12</sub>O<sub>4</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 4, p. 323, doi. 10.1515/ncrs-2014-0164
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- Publication type:
- Article
Crystal structure of 2-(3-chloro-phenyl)-5-methyl-4-[1-(4-p-tolyl-thiazol- 2-ylamino)-ethylidene]-2,4-dihydro-pyrazol-3-one, C<sub>22</sub>H<sub>19</sub>ClN<sub>4</sub>OS.
- Published in:
- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 4, p. 319, doi. 10.1515/ncrs-2014-0161
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- Publication type:
- Article
Crystal structure of 2-methyl-(2,4-dioxopentan-3-yl)benzoate, C<sub>13</sub>H<sub>14</sub>O<sub>4</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 4, p. 325, doi. 10.1515/ncrs-2014-0165
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- Publication type:
- Article
Crystal structure of 5-methyl-2-phenyl-4-[1-(4-p-tolyl-thiazol-2-ylamino)- ethylidene]-2,4-dihydropyrazol-3-one, C<sub>22</sub>H<sub>20</sub>N<sub>4</sub>OS.
- Published in:
- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 4, p. 313, doi. 10.1515/ncrs-2014-0158
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- Publication type:
- Article
Crystal structure of 1,21,23,25-tetrapentyl-2,20:3,19-dimetheno- 1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']-bis- [1,3]benzodioxocin-7,11,15,28-tetrol], C<sub>56</sub>H<sub>72</sub>O<sub>14</sub>.
- Published in:
- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 4, p. 479, doi. 10.1515/ncrs-2014-0167
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- Publication type:
- Article
Crystal structure of N-(2,6-diisopropylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, C<sub>22</sub>H<sub>28</sub>N<sub>2</sub>O.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 1, p. 1, doi. 10.1515/ncrs-2014-0005
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- Publication type:
- Article
Crystal structure of 2-isopropyl-(3,5-dimethyl-1,1-dioxo-2H-1,2,6- thiadiazine-4-yl)-benzoate, C<sub>15</sub>H<sub>18</sub>N<sub>2</sub>O<sub>4</sub>S.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 1, p. 51, doi. 10.1515/ncrs-2014-0034
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- Publication type:
- Article
Crystal structure of N-butyl-2-(3,5-dimethyl-1,1-dioxido-2H-1,2,6- thiadiazin-4-yl)benzamide, C<sub>16</sub>H<sub>21</sub>N<sub>3</sub>O<sub>3</sub>S.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2014, v. 229, n. 1, p. 49, doi. 10.1515/ncrs-2014-0033
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- Publication type:
- Article
Crystal structure of (S)-tert-butyl 3-carbamothioyl-3,4-dihydroisoquinoline- 2(1H)-carboxylate, C<sub>63</sub>H<sub>86</sub>N<sub>8</sub>O<sub>9</sub>S<sub>4</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2013, v. 228, n. 4, p. 449, doi. 10.1515/ncrs.2013.0205
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- Publication type:
- Article
Crystal structure of bis(tert.-butylaminium) 4-(2-carboxylatophenyl)-3,5-dimethyl-4H-1,2,6-thiadiazin-4-ide 1,1-dioxide , C<sub>20</sub>H<sub>34</sub>N<sub>4</sub>O<sub>4</sub>S.
- Published in:
- Zeitschrift für Kristallographie / New Crystal Structures, 2013, v. 228, n. 4, p. 469, doi. 10.1515/ncrs.2013.0227
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- Publication type:
- Article
Crystal structure of 5-methyl-4-[1-(5-methyl-4-phenyl-thiazol-2-ylamino)- ethylidene]-2-p-tolyl-2,4-dihydro-pyrazol-3-one, C<sub>23</sub>H<sub>22</sub>N<sub>4</sub>O<sub>S</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2013, v. 228, n. 4, p. 457, doi. 10.1515/ncrs.2013.0216
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- Publication type:
- Article
Crystal structure of 2-(3-chloro-phenyl)-5-methyl-4-[1-(5-methyl-4-ptolyl- thiazol-2-ylimino)-ethyl]-2,4-dihydro-pyrazol-3-one, C<sub>23</sub>H-ClN<sub>4</sub>OS.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2013, v. 228, n. 4, p. 471, doi. 10.1515/ncrs.2013.0231
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- Publication type:
- Article
Crystal structure of (S)-N-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, C<sub>17</sub>H<sub>20</sub>N<sub>2</sub>O<sub>2</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2013, v. 228, n. 3, p. 401, doi. 10.1524/ncrs.2013.0204
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- Publication type:
- Article
Crystal structure of (S)-benzyl-3-{(4-bromophenyl)carbamoyl}-3,4-dihydroisoquinoline-2(1H)-carboxylate, C<sub>24</sub>H<sub>21</sub>BrN<sub>2</sub>O<sub>3</sub>.
- Published in:
- Zeitschrift für Kristallographie / New Crystal Structures, 2013, v. 228, n. 3, p. 437, doi. 10.1524/ncrs.2013.0209
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- Publication type:
- Article
Synthesis, Characterization and Biocompatibility of a Multifunctional Gold Nanoparticle System for the Delivery of Single-Stranded RNA to Lymphocytes.
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- South African Journal of Chemistry, 2018, v. 71, p. 1, doi. 10.17159/0379-4350/2018/v71a1
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- Publication type:
- Article
Isolation, Characterization and X-ray Structure Determination of the Schiff Base Ligand: 5-Methyl-2-phenyl-4-[phenyl-(4-phenyl-thiazol-2-ylamino)-methylene]-2,4-dihydro-pyrazol-3-one.
- Published in:
- South African Journal of Chemistry, 2015, v. 68, p. 39, doi. 10.17159/0379-4350/2015/v68a6
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- Publication type:
- Article
Synthesis and NMR Elucidation of Novel Octa-Amino Acid Resorcin[4]arenes Derivatives.
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- South African Journal of Chemistry, 2015, v. 68, p. 27, doi. 10.17159/0379-4350/2015/v68a5
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- Article
Terpyridyl Complexes as Antimalarial Agents.
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- South African Journal of Chemistry, 2013, v. 66, p. 80
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- Publication type:
- Article
Comparison of Tetrahydroisoquinoline (TIQ) Thiazole and Oxazoline Ligands for Asymmetric Henry Reactions.
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- South African Journal of Chemistry, 2012, v. 65, p. 23
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- Publication type:
- Article
Synthesis and NMR Elucidation of Novel Pentacycloundecane-Derived Peptides.
- Published in:
- South African Journal of Chemistry, 2012, v. 65, p. 108
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- Publication type:
- Article