23 articles for “Molecular Modeling”

Review ArticleOpen accessIn the abstractCriniviruses at the Crossroads of Virology and Agroecology: Molecular Dialogues, Vector Synchrony, and Translational Control Strategies in Crop SystemsMd. Abdullah Al Sabbir, Nabela Akter, Ankita Saha, Md. Motaher HossainCriniviruses, members of the Closteroviridae, illustrate how molecular evolution, vector ecology, and climatic variability converge to determine plant virus emergence and persistence. Although individual genomic and transmission traits are well studied, their cross-scale integration has remained limited. Recent advances in comparative genomics and high-throughput sequencing have revealed that bipartite genome reassortment, recombination hotspots, and quasi-species microdiversity provide the genetic flexibility … …OnLine Journal of Biological Sciences, Vol. 26, Issue 3 · 22 Sep 2026 · 469 accessesView PDF Cite

Research ArticleOpen accessIn the abstractIn Silico Cholinesterase and Monoamine Oxidase Inhibitory Activities of Perillaldehyde and D-Limonene, Main Compounds of Essential Oil of Algerian Ammodaucus leucotrichusNesrine Sadaoui-Smadhi, Souad Khemili-Talbi, Wadood Abdul et al.In a continuation of our previous work for the exploration of novel enzyme inhibitors, molecular modeling was used to inspect the binding mode of perillaldehyde and D-limonene, the major compounds of essential oil of Algerian Ammodaucus leucotrichus into the active site pocket of cholinesterase (AChE and BuChE) and Monoamine Oxidase (MAO). The molecular docking was carried out using Molecular Operating … …Current Research in Bioinformatics, Vol. 8, Issue 1 · 28 Feb 2020 · 7,313 accessesView PDF Cite

Research ArticleOpen accessIn the abstractIn silico Assessment of the Arg85Trp Glucokinase Mutation EffectsFaiza Bouldjennet, Souhila Bouaziz-Terrachet, Malha Azzouz, Rachida RaacheMaturity Onset Diabetes of the Young (MODY) is a heterogeneous group of autosomal dominantly inherited, young-onset β-cell disorders that account for approximately 2% of non-insulin-dependent diabetics in Europe. MODY2 or GCK-MODY is caused by inactivating heterozygous mutations in the glucokinase. Linkage of MODY to the Arg85Trp GCK mutation, among Algerian diabetic patients has been established in our previous research. The … …Current Research in Bioinformatics, Vol. 8, Issue 1 · 27 Feb 2020 · 6,808 accessesView PDF Cite

Research ArticleOpen accessIn the abstractStudy of the Thermodynamic Equilibrium of Fragrance Mixtures, Limonene, Linalool and Geraniol, using the Unifac and Cosmo-Sac Models and the Estimation of their Combined Properties in Binary, Ternary and Quaternary MixturesLavínia Mota Cristianismo Silva, José Izaquiel Santos da Silva, Rogério Alexandre Alves de Melo, Edilailsa Januário de MeloPerfume is a non-ideal complex mixture of chemicals originating from the extraction of essential oils and these oils are volatile components extracted from plants, some animals, or even synthesized. For this reason, to compose a fragrance, there are countless possibilities to combine one element and another, which makes the process slow and expensive. Therefore, in this study, we will combine … …American Journal of Engineering and Applied Sciences, Vol. 15, Issue 2 · 14 Jun 2022 · 7,454 accessesView PDF Cite

EditorialOpen accessIn the abstractFocalize the Structure of Myd88 in TLR Signaling Pathway to Modulate Innate Immune Response: New Target for Old DiseasesShuai Xing, Ping ZhouAll diseases have their Achilles’ Heel to target and this is especially true for immunorelated diseases which must be treated by targeting the immune system somewhere and somehow correctly. In the most recent decade, immunologists recognized that the Toll-Like Receptor (TLR) signaling pathway in innate immune system plays a double-edged role in the pathogenesis of many notorious diseases. Although the … …American Journal of Immunology, Vol. 13, Issue 3 · 6 Sep 2017 · 7,862 accessesView PDF Cite

Research ArticleOpen accessIn the abstractLeast Absolute Deviation Regression and Least Squares for Modeling Retention Indices of Set Compounds Food and Pollutants of the EnvironmentFatiha Mebarki, Khadija Amirat, Salima Ali Mokhnach, Djellol MessadiConsidering the importance of the statistical analysis of regression in modeling based separately on study for Quantitative structure retention indices on Carbowax 20 M (ICw20M) and OV-101 columns (IOV-101) relationships (QSRR) are determined for 114 pyrazines. The detection of influential observations for the standard least squares regression model is a problem which has been extensively studied. Least Absolute Deviation regression … …American Journal of Applied Sciences, Vol. 14, Issue 5 · 5 Jun 2017 · 7,424 accessesView PDF Cite

Research ArticleOpen accessIn the abstractSIMULATION OF NANO-SCALE CUTTING WITH MOLECULAR DYNAMICSAngelos P. Markopoulos, Kalliopi-Artemi L. Kalteremidou, Dimitrios E. ManolakosThe simulation of nanometric cutting of copper with diamond cutting tools, with the Molecular Dynamics method is considered. A 2D model of orthogonal nano-scale cutting is presented and the influence of the depth of cut and tool rake angle on chip morphology and cutting forces is investigated. For the analysis, three different depths of cut, namely 10Å, 15Å and 20Å … …Current Research in Nanotechnology, Vol. 5, Issue 2 · 20 Apr 2015 · 7,369 accessesView PDF Cite

Research ArticleOpen accessIn the abstractTarget Identification in Ory S1 Pollen Protein Allergen from Oryza sativa in the Course of Construction of Hypoallergenic VaccinesRuchi Sharma, A. K. SinghProblem statement: Recombinant-based approaches are mostly focused on genetic modification of allergens to produce molecules with reduced allergenic activity and conserved antigenicity, such as hypoallergens. Recombinant allergens represent promising tools for diagnosis and therapy of type I allergy. This approach was probably feasible with every allergen with known amino acid sequence. Approach: The primary aim of this study was to … …American Journal of Infectious Diseases, Vol. 5, Issue 2 · 30 Jun 2009 · 7,438 accessesView PDF Cite

Research ArticleOpen accessAll words, across the recordSimulation of Parallel Logical Operations with Biomolecular ComputingMahnaz Kadkhoda, Ali A. PouyanBiomolecular computing is the computational method that uses the potential of DNA as a parallel computing device. DNA computing can be used to solve NP-complete problems. An appropriate application of DNA computation is large-scale evaluation of parallel computation models such as Boolean Circuits. In this study, we present a molecular-based algorithm for evaluation of Nand-based Boolean Circuits. The contribution of … …American Journal of Applied Sciences, Vol. 5, Issue 12 · 31 Dec 2008 · 6,687 accessesView PDF Cite

Research ArticleOpen accessAll words, across the recordIn silico Modeling of α1A-Adrenoceptor: Interaction of its Normal and Mutated Active Sites with Noradrenaline as well as its Agonist and AntagonistRamchandran Vijayan, Naidu Subbarao, Birendra Nath MallickNoradrenaline, like most other neurotransmitters, acts through various adrenoceptor subtypes. The structure and active site of adrenoceptors for the binding of noradrenaline were unknown, however, such information are crucial for understanding the molecular mechanism of action of neurotransmitters, including noradrenaline, in health and disease as well as for drug designing. In this in silico study, we modeled the α1A-adrenoceptor; a … …American Journal of Biochemistry and Biotechnology, Vol. 3, Issue 4 · 31 Dec 2007 · 7,140 accessesView PDF Cite