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Structural insights into Furin enzyme inhibition to block SARS-CoV-2 spike protein cleavage: an in-silico approach.
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- 3 Biotech, 2024, v. 14, n. 9, p. 1, doi. 10.1007/s13205-024-04054-y
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- Article
Structure and charge density distribution of amine azide based hypergolic propellant molecules: a theoretical study.
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- Canadian Journal of Chemistry, 2016, v. 94, n. 2, p. 126, doi. 10.1139/cjc-2015-0416
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- Article
Strong Binding of Leupeptin with TMPRSS2 Protease May Be an Alternative to Camostat and Nafamostat for SARS-CoV-2 Repurposed Drug: Evaluation from Molecular Docking and Molecular Dynamics Simulations.
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- Applied Biochemistry & Biotechnology, 2021, v. 193, n. 6, p. 1909, doi. 10.1007/s12010-020-03475-8
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- Article
Probing the binding nature and stability of highly transmissible mutated variant alpha to omicron of SARS‐CoV‐2 RBD with ACE2 via molecular dynamics simulation.
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- Journal of Cellular Biochemistry, 2023, v. 124, n. 8, p. 1115, doi. 10.1002/jcb.30432
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- Article
Binding mechanism of anacardic acid, carnosol and garcinol with PCAF: A comprehensive study using molecular docking and molecular dynamics simulations and binding free energy analysis.
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- Journal of Cellular Biochemistry, 2023, v. 124, n. 5, p. 731, doi. 10.1002/jcb.30400
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- Article
Binding mechanism of spinosine and venenatine molecules with p300 HAT enzyme: Molecular screening, molecular dynamics and free‐energy analysis.
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- Journal of Cellular Biochemistry, 2020, v. 121, n. 2, p. 1759, doi. 10.1002/jcb.29412
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- Article
Synthesis and Antibacterial Activity of New N‐Substituted Hexahydroquinolinone Derivatives and X‐Ray Crystallographic Studies.
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- ChemistrySelect, 2020, v. 5, n. 9, p. 2696, doi. 10.1002/slct.201904565
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- Article
Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies.
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- Molecules, 2022, v. 27, n. 12, p. 3962, doi. 10.3390/molecules27123962
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- Article
Charge density distribution and electrostatic moments of N-(4-chloro-3- trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at the active site of p300 enzyme: A quantum chemical and theoretical charge density study.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1185, doi. 10.1002/qua.23109
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- Article
Investigation about the Inhibition of HIV-1 Gp41 Fusion via Andrographis Paniculata: Virtual Screening, Molecular Dynamics Simulation and Free Energy Calculation.
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- American Journal of Biomedical Sciences, 2020, v. 12, n. 3, p. 191, doi. 10.5099/aj200300191
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- Article
Low Temperature Crystal Structure of 5-Hydroxy-1,7-Bis-(4-Hydroxy-3-Methoxy-Phenyl)-Hepta-1,6-Dien-3-one.
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- Journal of Chemical Crystallography, 2012, v. 42, n. 3, p. 227, doi. 10.1007/s10870-011-0229-x
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- Article
Synthesis and Structural Proof of a Potent 5-Lipoxygenase Inhibitor.
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- Journal of Chemical Crystallography, 2011, v. 41, n. 5, p. 697, doi. 10.1007/s10870-010-9956-7
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- Article
Synthesis and structural investigation of salts of 2‐amino‐3‐methylpyridine with carboxylic acid derivatives: an experimental and theoretical study.
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- Acta Crystallographica Section C: Structural Chemistry, 2024, v. 80, n. 7, p. 302, doi. 10.1107/S2053229624005473
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- Article
Crystal structure, intermolecular interactions, charge–density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study.
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- Acta Crystallographica Section C: Structural Chemistry, 2024, v. 80, n. 4, p. 115, doi. 10.1107/S2053229624002250
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- Article
Insights on structure and interactions of 2‐amino‐4‐methoxy‐6‐methylpyrimidinium salts with 4‐aminosalicylate and 5‐chlorosalicylate: a combined experimental and theoretical charge–density analysis.
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- Acta Crystallographica Section C: Structural Chemistry, 2022, v. 78, n. 3, p. 181, doi. 10.1107/S2053229622001280
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- Article
Salt formation, hydrogen‐bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules.
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- Acta Crystallographica Section C: Structural Chemistry, 2021, v. 77, n. 12, p. 790, doi. 10.1107/S2053229621011189
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- Article
Exploring the conformation, charge density distribution and the electrostatic properties of galanthamine molecule in the active site of AChE using DFT and AIM theory.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 8, p. 1200, doi. 10.1002/qua.24251
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- Article
Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor‐α through molecular dynamics simulation and binding free energy analysis.
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- Journal of Computational Chemistry, 2020, v. 41, n. 2, p. 97, doi. 10.1002/jcc.26076
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- Article
P4‐028: NEWLY SYNTHESIZED ASTAXANTHIN‐S‐ALLYL CYSTEINE DIESTER INHIBITS DIFFERENT MOLECULAR FORMS OF ACETYLCHOLINESTERASES IN IN VITRO: MITIGATES COGNITIVE DEFICIT IN STREPTOZOTOCIN‐INDUCED DIABETIC RATS.
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- Alzheimer's & Dementia: The Journal of the Alzheimer's Association, 2019, v. 15, p. P1285, doi. 10.1016/j.jalz.2019.06.3687
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Charge Density Distribution, Electrostatic Properties, and Impact Sensitivity of the High Energetic Molecule TNB: A Theoretical Charge Density Study.
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- Propellants, Explosives, Pyrotechnics, 2011, v. 36, n. 2, p. 168, doi. 10.1002/prep.201000073
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- Article
Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine derivatives against the SARS-CoV-2 main-protease.
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- Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 4, p. 729, doi. 10.1515/zpch-2023-0397
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Design and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein.
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- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-57417-9
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Author Correction: Design and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein.
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- 2020
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- Correction Notice
A standard local coordinate system for multipole refinements of the estrogen core structure.
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- Journal of Applied Crystallography, 2003, v. 36, n. 6, p. 1464, doi. 10.1107/S0021889803017825
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Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2019, v. 75, n. 6, p. 942, doi. 10.1107/S2052520619011272
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- Article
Charge density and electrostatic potential of hepatitis C anti‐viral agent andrographolide: an experimental and theoretical study.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2018, v. 74, n. 6, p. 693, doi. 10.1107/S2052520618014981
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- Article
Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 5, p. 775, doi. 10.1107/S2052520616010581
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Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2014, v. 70, n. 3, p. 568, doi. 10.1107/S205252061303388X
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Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2014, v. 70, n. 2, p. 331, doi. 10.1107/S2052520613033209
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- Article