4.0 software package (AUTODOCK GmbH)
90
Structured Review
AUTODOCK GmbH
4.0 software package
4.0 Software Package, supplied by AUTODOCK GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/4%2E0+software+package/4+0+software+package/pmc12075617-154-1-1
Average 90 stars, based on 1 article reviews
4.0 Software Package, supplied by AUTODOCK GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/4%2E0+software+package/4+0+software+package/pmc12075617-154-1-1
Average 90 stars, based on 1 article reviews
4.0 software package - by Bioz Stars,
2026-09
90/100 stars
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Binding Assay:Article Title: Photo-Oxidizing Ruthenium(II) Complexes with Enhanced Visible-Light Absorption and G-quadruplex DNA Binding Abilities. Article Snippet: For docking calculations, we used the Article Title: Exploring corrosion behavior, antimicrobial evaluation, molecular docking and DFT calculation of thiosemicarbazone ligand and its metal complexes Article Snippet: The Article Title: Photo-Oxidizing Ruthenium(II) Complexes with Enhanced Visible-Light Absorption and G-quadruplex DNA Binding Abilities. Article Snippet: Docking studies were performed using the Article Title: DFT and Molecular Docking Studies of 10-Hydroxylstrictosamide from Methanol Leaves Extract of Sarcocephallus latifolius (Smith, Bruce) Article Snippet: This work isolated 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques.. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations.. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. Article Title: Design, synthesis, characterization, structure-activity relationship, and molecular docking studies of novel 2,3-dihydropyrimidin-4(5H)-one and pyrimido [5,4–c] pyridazine-4-carbonitrile derivatives with biological evaluation Article Snippet: The key starting material, 2-imino-6-phenyl-2,3-dihydropyrimidin-4(5H)-one 1, was the focus of our approach due to the fact that it has an endocyclic active methylene group adjacent to the carbonyl function at position-5.. We also further investigated the heterocyclization of the target products 3a–d with diverse carbon nucleophiles to generate fused pyrimidines.. The authors provide a simple synthesis of heretofore unreported findings from two series of the novel 2,3,5,6-tetrahydropyrimido [5,4-c]pyridazine-4-carbonitriles 4a–d and 6a–c. Article Title: Homology modeling, simulation and molecular docking studies of catechol-2, 3-Dioxygenase from Burkholderia cepacia : Involved in degradation of Petroleum hydrocarbons Article Snippet: The docking of substrate into the Catechol-2, 3-dioxygenase was carried using Article Title: Fabricating Polymeric Micelles with Enrichment and Cavity Effect for In Situ Enzyme Imobilization from Natural Biosystems. Article Snippet: Metal−organic frameworks and hydrogen−organic frameworks (MOFs and HOFs) are attractive hosts for enzyme immobilization, but they are limited to immobilizing the purified enzymes, making industrial upscaling unattractive.. Herein, aptamermodified dual thermoresponsive polymeric micelles with switchable self-assembly and core−shell structure are constructed, which enable selective immobilization of trypsin directly from complex biological systems through a cascade operation of separation and immobilization.. Their steric self-assembly provides a large amount of adsorption sites on the soluble micellar shell, resulting in high adsorption capacity and excellent selectivity. Article Title: A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid l-Phenylalanine Article Snippet: The work presented in the manuscript addresses the molecular interaction of Hydrocortisone with L-Phenylalanine accomplished by density functional theory (B3LYP/6–311 G(d,p)), and spectroscopic approaches such as Raman, SERS, FTIR, and Powder X-ray diffraction (PXRD) methods.. Raman and FTIR spectra are collected and compared with the theoretically obtained data and they support each other.. Insight into the delocalization scheme of the Hydrocortisone + L-Phenylalanine complex reveals the formation of C=O•••H intermolecular hydrogen bond. Software:Article Title: Photo-Oxidizing Ruthenium(II) Complexes with Enhanced Visible-Light Absorption and G-quadruplex DNA Binding Abilities. Article Snippet: For docking calculations, we used the Article Title: Exploring corrosion behavior, antimicrobial evaluation, molecular docking and DFT calculation of thiosemicarbazone ligand and its metal complexes Article Snippet: The Article Title: Photo-Oxidizing Ruthenium(II) Complexes with Enhanced Visible-Light Absorption and G-quadruplex DNA Binding Abilities. Article Snippet: Docking studies were performed using the Article Title: DFT and Molecular Docking Studies of 10-Hydroxylstrictosamide from Methanol Leaves Extract of Sarcocephallus latifolius (Smith, Bruce) Article Snippet: This work isolated 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques.. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations.. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. Article Title: Design, synthesis, characterization, structure-activity relationship, and molecular docking studies of novel 2,3-dihydropyrimidin-4(5H)-one and pyrimido [5,4–c] pyridazine-4-carbonitrile derivatives with biological evaluation Article Snippet: The key starting material, 2-imino-6-phenyl-2,3-dihydropyrimidin-4(5H)-one 1, was the focus of our approach due to the fact that it has an endocyclic active methylene group adjacent to the carbonyl function at position-5.. We also further investigated the heterocyclization of the target products 3a–d with diverse carbon nucleophiles to generate fused pyrimidines.. The authors provide a simple synthesis of heretofore unreported findings from two series of the novel 2,3,5,6-tetrahydropyrimido [5,4-c]pyridazine-4-carbonitriles 4a–d and 6a–c. Article Title: Homology modeling, simulation and molecular docking studies of catechol-2, 3-Dioxygenase from Burkholderia cepacia : Involved in degradation of Petroleum hydrocarbons Article Snippet: The docking of substrate into the Catechol-2, 3-dioxygenase was carried using Article Title: Fabricating Polymeric Micelles with Enrichment and Cavity Effect for In Situ Enzyme Imobilization from Natural Biosystems. Article Snippet: Metal−organic frameworks and hydrogen−organic frameworks (MOFs and HOFs) are attractive hosts for enzyme immobilization, but they are limited to immobilizing the purified enzymes, making industrial upscaling unattractive.. Herein, aptamermodified dual thermoresponsive polymeric micelles with switchable self-assembly and core−shell structure are constructed, which enable selective immobilization of trypsin directly from complex biological systems through a cascade operation of separation and immobilization.. Their steric self-assembly provides a large amount of adsorption sites on the soluble micellar shell, resulting in high adsorption capacity and excellent selectivity. Article Title: A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid l-Phenylalanine Article Snippet: The work presented in the manuscript addresses the molecular interaction of Hydrocortisone with L-Phenylalanine accomplished by density functional theory (B3LYP/6–311 G(d,p)), and spectroscopic approaches such as Raman, SERS, FTIR, and Powder X-ray diffraction (PXRD) methods.. Raman and FTIR spectra are collected and compared with the theoretically obtained data and they support each other.. Insight into the delocalization scheme of the Hydrocortisone + L-Phenylalanine complex reveals the formation of C=O•••H intermolecular hydrogen bond. Construct:Article Title: Photo-Oxidizing Ruthenium(II) Complexes with Enhanced Visible-Light Absorption and G-quadruplex DNA Binding Abilities. Article Snippet: For docking calculations, we used the Article Title: Exploring corrosion behavior, antimicrobial evaluation, molecular docking and DFT calculation of thiosemicarbazone ligand and its metal complexes Article Snippet: The Article Title: Photo-Oxidizing Ruthenium(II) Complexes with Enhanced Visible-Light Absorption and G-quadruplex DNA Binding Abilities. Article Snippet: Docking studies were performed using the Article Title: DFT and Molecular Docking Studies of 10-Hydroxylstrictosamide from Methanol Leaves Extract of Sarcocephallus latifolius (Smith, Bruce) Article Snippet: This work isolated 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques.. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations.. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. Article Title: Design, synthesis, characterization, structure-activity relationship, and molecular docking studies of novel 2,3-dihydropyrimidin-4(5H)-one and pyrimido [5,4–c] pyridazine-4-carbonitrile derivatives with biological evaluation Article Snippet: The key starting material, 2-imino-6-phenyl-2,3-dihydropyrimidin-4(5H)-one 1, was the focus of our approach due to the fact that it has an endocyclic active methylene group adjacent to the carbonyl function at position-5.. We also further investigated the heterocyclization of the target products 3a–d with diverse carbon nucleophiles to generate fused pyrimidines.. The authors provide a simple synthesis of heretofore unreported findings from two series of the novel 2,3,5,6-tetrahydropyrimido [5,4-c]pyridazine-4-carbonitriles 4a–d and 6a–c. Article Title: Homology modeling, simulation and molecular docking studies of catechol-2, 3-Dioxygenase from Burkholderia cepacia : Involved in degradation of Petroleum hydrocarbons Article Snippet: The docking of substrate into the Catechol-2, 3-dioxygenase was carried using Article Title: Fabricating Polymeric Micelles with Enrichment and Cavity Effect for In Situ Enzyme Imobilization from Natural Biosystems. Article Snippet: Metal−organic frameworks and hydrogen−organic frameworks (MOFs and HOFs) are attractive hosts for enzyme immobilization, but they are limited to immobilizing the purified enzymes, making industrial upscaling unattractive.. Herein, aptamermodified dual thermoresponsive polymeric micelles with switchable self-assembly and core−shell structure are constructed, which enable selective immobilization of trypsin directly from complex biological systems through a cascade operation of separation and immobilization.. Their steric self-assembly provides a large amount of adsorption sites on the soluble micellar shell, resulting in high adsorption capacity and excellent selectivity. Article Title: A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid l-Phenylalanine Article Snippet: The work presented in the manuscript addresses the molecular interaction of Hydrocortisone with L-Phenylalanine accomplished by density functional theory (B3LYP/6–311 G(d,p)), and spectroscopic approaches such as Raman, SERS, FTIR, and Powder X-ray diffraction (PXRD) methods.. Raman and FTIR spectra are collected and compared with the theoretically obtained data and they support each other.. Insight into the delocalization scheme of the Hydrocortisone + L-Phenylalanine complex reveals the formation of C=O•••H intermolecular hydrogen bond. |