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1. Full Text Alkaline Phosphatases: in Silico Study on the Catalytic Effect of Conserved Active Site Residues Using Human Placental Alkaline Phosphatase (PLAP) As a Model Protein
by Borosky, Gabriela L
Journal of chemical information and modeling, ISSN 1549-9596, 12/2020, Volume 60, Issue 12, pp. 6228 - 6241
Computational Chemistry | Computer Science, Information Systems | Physical Sciences | Computer Science, Interdisciplinary Applications | Chemistry | Life Sciences & Biomedicine | Technology | Computer Science | Pharmacology & Pharmacy | Chemistry, Medicinal | Chemistry, Multidisciplinary | Science & Technology | Proteins | Residues | Alkaline phosphatase | Quantum mechanics | Amino acids | Catalytic activity | Mutation | Phosphatase | Crystal structure | Index Medicus
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2. Full Text Quantum-Mechanical Study on the Catalytic Mechanism of Alkaline Phosphatases
by Borosky, Gabriela L
Journal of chemical information and modeling, ISSN 1549-9596, 03/2017, Volume 57, Issue 3, pp. 540 - 549
Computer Science, Information Systems | Physical Sciences | Computer Science, Interdisciplinary Applications | Chemistry | Life Sciences & Biomedicine | Technology | Computer Science | Pharmacology & Pharmacy | Chemistry, Medicinal | Chemistry, Multidisciplinary | Science & Technology | Hydrolysis | Thermodynamics | Catalytic Domain | Quantum Theory | Biocatalysis | Alkaline Phosphatase - chemistry | Alkaline Phosphatase - metabolism | Models, Molecular | Phosphates | Phosphorylation | Quantum physics | Crystal structure | Index Medicus
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3. Full Text Computational study on the role of residue Arg166 in alkaline phosphatases
by Borosky, Gabriela L
ARKIVOC free online journal of organic chemistry, ISSN 1551-7004, 11/2017, Volume 2018, Issue 2, pp. 114 - 121
Enzymatic catalysis | Quantum mechanics | ONIOM calculations | Phosphoryl transfer | Physical Sciences | Chemistry | Chemistry, Organic | Science & Technology
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4. Full Text A computational study of SF5-substituted carbocations
by Borosky, Gabriela L and Laali, Kenneth K
Journal of fluorine chemistry, ISSN 0022-1139, 05/2017, Volume 197, pp. 118 - 133
The SF5 group | Substituent effects | GIAO-DFT | Carbocations | Charge delocalization modes | The SF | group | Physical Sciences | Chemistry, Inorganic & Nuclear | Chemistry | Chemistry, Organic | Science & Technology | Charge density | Organic chemicals | Nitrogen dioxide | Computer applications
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5. Full Text Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituents
by Borosky, Gabriela L
Journal of molecular graphics & modelling, ISSN 1093-3263, 09/2016, Volume 69, pp. 92 - 102
Mutagenicity | DNA adducts | Heteroaromatic amines | Quantum chemistry | Noncovalent interactions | Biochemistry & Molecular Biology | Physical Sciences | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Biochemical Research Methods | Computer Science | Crystallography | Science & Technology | Mathematical & Computational Biology | Amines - chemistry | Heterocyclic Compounds - chemistry | Hydrogen Bonding | Mutagenicity Tests | DNA Adducts - chemistry | Ions | Molecular Docking Simulation | Methylation | Amines | Index Medicus | Covalence | Stability | Computation | Deoxyribonucleic acid | Mathematical models | Adducts
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6. Recent Advances in the Development of "Curcumin Inspired" Compounds as New Therapeutic Agents
by Borosky, Gabriela L and Laali, Kenneth K
Mini reviews in medicinal chemistry, ISSN 1389-5575, 01/2020, Volume 20, Issue 15, pp. 1543 - 1558
Pharmacology & Pharmacy | Life Sciences & Biomedicine | Chemistry, Medicinal | Science & Technology
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7. Full Text Iodine Activation of Alcohols: A Computational Study
by Borosky, Gabriela L and Stavber, Stojan and Laali, Kenneth K
Topics in catalysis, ISSN 1022-5528, 06/2018, Volume 61, Issue 7-8, pp. 636 - 642
Halogen bonding | Catalysis by iodine | DFT calculations | Activation of alcohols | Physical Sciences | Chemistry | Chemistry, Physical | Chemistry, Applied | Science & Technology | Hydroxides | Catalysis | Analysis | Alcohols | Solvation | Computation | Alcohol | Activation | Catalytic activity | Iodine
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8. Full Text Computational Modeling of the Catalytic Mechanism of Human Placental Alkaline Phosphatase (PLAP)
by Borosky, Gabriela L and Lin, Susana
Journal of chemical information and modeling, ISSN 1549-9596, 10/2011, Volume 51, Issue 10, pp. 2538 - 2548
Computational Chemistry | Computer Science, Information Systems | Physical Sciences | Computer Science, Interdisciplinary Applications | Chemistry | Life Sciences & Biomedicine | Technology | Computer Science | Pharmacology & Pharmacy | Chemistry, Medicinal | Chemistry, Multidisciplinary | Science & Technology | Fundamental and applied biological sciences. Psychology | Intermolecular phenomena | Physicochemical properties. Structure-activity relationships | General pharmacology | Interactions. Associations | Molecular biophysics | Pharmacology. Drug treatments | Biological and medical sciences | Medical sciences | Catalytic Domain | Biocatalysis | Zinc - metabolism | Humans | Alkaline Phosphatase - metabolism | Magnesium - metabolism | Isoenzymes - chemistry | GPI-Linked Proteins - metabolism | Molecular Dynamics Simulation | Thermodynamics | Quantum Theory | GPI-Linked Proteins - chemistry | Isoenzymes - metabolism | Computer Simulation | Alkaline Phosphatase - chemistry | Kinetics | Phosphates | Proteins | Phosphorus | Binding sites | Index Medicus
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9. Quantum chemical studies on ultimate carcinogenic metabolites from polycyclic aromatic hydrocarbons
by Borosky, Gabriela L
Current medicinal chemistry, ISSN 0929-8673, 12/2008, Volume 15, Issue 28, pp. 2901 - 2920
Mutagenic/carcinogenic metabolites | DNA covalent adducts | Carbocations | Aromatic amines | Polycyclic aromatic hydrocarbons | Quantum-chemical calculations | Pharmacology & Pharmacy | Biochemistry & Molecular Biology | Life Sciences & Biomedicine | Chemistry, Medicinal | Science & Technology | Amines - chemistry | Environmental Pollutants | Models, Chemical | Solvents - chemistry | Humans | Molecular Conformation | DNA Adducts - chemistry | Structure-Activity Relationship | Quantum Theory | Animals | Polycyclic Aromatic Hydrocarbons - chemistry | Epoxy Compounds - chemistry | Carcinogens - chemistry | Software | Hydrogen-Ion Concentration | Index Medicus
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10. Full Text In Silico Study on Chemical Properties and Reactivity of Enal Derivatives
by Borosky, Gabriela L and Laali, Kenneth K
European journal of organic chemistry, ISSN 1434-193X, 10/2015, Volume 2015, Issue 30, pp. 6615 - 6623
Enals | Substituent effects | Computational chemistry | Silicon | Reaction mechanisms | Physical Sciences | Chemistry | Chemistry, Organic | Science & Technology | Chemical properties | Surface active agents | Chemical tests and reagents | Analysis
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11. Full Text Phospha- and arsa-bridged cyclononatetraenides: novel zwitterionic 10π aromatic hemispheresElectronic supplementary information (ESI) available: Multinuclear GIAO NMR and NICS data for P-R zwitterions and model systems, and for oxa- and thia-derivatives, bond orders for zwitterions and simple ylides, solvation effect on computed NICS and chemical shift values, and Cartesian coordinates of optimized structures. See DOI: 10.1039/c9nj00235a
by Borosky, Gabriela L and Laali, Kenneth K and Mascal, Mark
ISSN 1144-0546, 4/2019, Volume 43, Issue 16, pp. 6267 - 6273
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12. Full Text A computational study of SF 5 -substituted carbocations
by Borosky, Gabriela L and Laali, Kenneth K
Journal of fluorine chemistry, ISSN 0022-1139, 05/2017, Volume 197, pp. 118 - 133
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13. Full Text A computational study of SF.sub.5-substituted carbocations
by Borosky, Gabriela L and Laali, Kenneth K
Journal of fluorine chemistry, ISSN 0022-1139, 05/2017, Volume 197, p. 118
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14. Full Text Fluoro-curcuminoids and curcuminoid-BF2adducts: Synthesis, X-ray structures, bioassay, and computational/docking study
by Laali, Kenneth K and Rathman, Benjamin M and Bunge, Scott D and Qi, Xin and Borosky, Gabriela L
Journal of fluorine chemistry, ISSN 0022-1139, 2016, Volume 191, pp. 29 - 41
Curcuminoid-BF | Computational docking | Synthesis | Fluorocurcuminoids | adducts | In-vitro bioassay | X-ray analysis
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15. Full Text Curcumin Conjugates of Non‐steroidal Anti‐Inflammatory Drugs: Synthesis, Structures, Anti‐proliferative Assays, Computational Docking, and Inflammatory Response
by Laali, Kenneth K and Zwarycz, Angela T and Beck, Nicholas and Borosky, Gabriela L and Nukaya, Manabu and Kennedy, Gregory D
ChemistryOpen (Weinheim), ISSN 2191-1363, 08/2020, Volume 9, Issue 8, pp. 822 - 834
synthesis | anti-proliferative activity | NSAID/CUR-BF2 and NSAID/CUR conjugates | docking studies | conjugates | antiproliferative assays | anti-inflammatory assays | inflammation response | computational docking | curcumin | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Drugs | Conjugates | Laboratories | Colorectal cancer | Cytotoxicity | Inflammatory response | Assaying | Macrophages | Molecular docking | Coupling (molecular) | Proteins | Hydrogen bonds | Naproxen | Ibuprofen | Toxicity testing | Chemical bonds | Libraries | Colon | Nonsteroidal anti-inflammatory drugs | Adducts | Enzymes | Ovaries | Biological assays | Metabolism | Biological activity | Acetylacetone | Acids | Pancreatic cancer
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16. Full Text In SilicoStudy on Chemical Properties and Reactivity of Enal Derivatives
: In SilicoStudy on Properties and Reactivity of Enal Derivatives
by Borosky, Gabriela L and Laali, Kenneth K
European journal of organic chemistry, ISSN 1434-193X, 10/2015, Volume 2015, Issue 30, pp. 6615 - 6623
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17. Full Text Piperidine‐appended imidazolium ionic liquids as task‐specific catalysts: computational study, synthesis, and multinuclear NMR
by Laali, Kenneth K and Jamalian, Arezu and Borosky, Gabriela L
Journal of physical organic chemistry, ISSN 0894-3230, 07/2016, Volume 29, Issue 7, pp. 346 - 351
GIAO‐DFT | C2‐H‐‐‐‐N coordination | structure optimization | multinuclear NMR | piperidine tether | basic ionic liquids | GIAO-DFT | H----N coordination | Physical Sciences | Chemistry | Chemistry, Organic | Chemistry, Physical | Science & Technology | Density functionals | Analysis | Nuclear magnetic resonance
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