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Blib is a multi-module simulation platform for genetics studies and intelligent breeding
Simulation is an efficient approach for the investigation of theoretical and applied issues in population and quantitative genetics, and animal and...
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Fuel treatment effectiveness at the landscape scale: a systematic review of simulation studies comparing treatment scenarios in North America
BackgroundThe risk of destructive wildfire on fire-prone landscapes with excessive fuel buildup has prompted the use of fuel reduction treatments to...
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Molecular docking and simulation studies of squalene obtained from Amaranthus Hybridus with DNA topoisomerase II alpha
DNA-Topoisomerases (DNA-Topo) are universal nuclear enzymes which deal with the DNA topology during cellular activities. These are the important and...
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Lignin extraction from sawdust: optimization of experimental studies, computer-aided simulation and techno-economic analysis of scale-up process design with uncertainty quantification
Lignin is an essential raw material that shows huge potential in novel value-added industrial applications. Most of previous researches on production...
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Repurposing FDA approved drugs against monkeypox virus DNA dependent RNA polymerase: virtual screening, normal mode analysis and molecular dynamics simulation studies
Zoonotic monkeypox disease, caused by the double-stranded DNA monkeypox virus, has become a global concern. Due to the absence of a specific small...
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Identification of phytocompounds from Paris polyphylla Smith as potential inhibitors for HER2 & VEGFR2 cancer genes using molecular docking and molecular dynamics simulation studies
In the present studies, molecular docking and molecular dynamic simulation analyses were done to identify phytocompounds from Paris polyphylla as...
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Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer’s disease
Cathepsin B is a cysteine protease lysosomal enzyme involved in several physiological functions. Overexpression of the enzyme enhances its...
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Protein-Protein Interaction Studies Using Molecular Dynamics Simulation
Protein-protein interactionProtein-protein interaction (PPI) is a crucial event for many biological functions. Studying the molecular details of PPI...
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Stand-level sampling designs for bark strip** caused by red deer (Cervus elaphus L.): simulation studies based on nine fully censused stands
Precise assessment of bark strip** damage is of high economic importance, since bark strip** makes wood unusable for saw timber and it is...
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In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies
The mpox virus (MPXV), a member of the Poxviridae family, which recently appeared outside of the African continent has emerged as a global threat to...
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Synthesis, Biological Evaluation, Molecular Docking, and Molecular Dynamic Simulation Studies of Some New 5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine (Trimethoprim) Derivatives via Modified Mannich-Type Reaction
AbstractObjective: This article is focused on synthesis and characterisation of...
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In silico prediction, characterization, docking studies and molecular dynamics simulation of human p97 in complex with p37 cofactor
BackgroundThe AAA + ATPase p97 is an essential unfoldase/segragase involved in a multitude of cellular processes. It functions as a molecular machine...
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Inhibition of Monkeypox Virus DNA Polymerase Using Moringa oleifera Phytochemicals: Computational Studies of Drug-Likeness, Molecular Docking, Molecular Dynamics Simulation and Density Functional Theory
The emergence of zoonotic monkeypox (MPX) disease, caused by the double-stranded DNA monkeypox virus (MPXV), has become a global threat. Due to...
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Heterogeneous pseudobulk simulation enables realistic benchmarking of cell-type deconvolution methods
BackgroundComputational cell type deconvolution enables the estimation of cell type abundance from bulk tissues and is important for understanding...
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Simulation-based validation of activity logger data for animal behavior studies
Bio-loggers are widely used for studying the movement and behavior of animals. However, some sensors provide more data than is practical to store...
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Identification of Mulberrofuran as a potent inhibitor of hepatitis A virus 3Cpro and RdRP enzymes through structure-based virtual screening, dynamics simulation, and DFT studies
Hepatitis is a medical condition characterized by inflammation of the liver. It is commonly caused by the hepatitis viruses A, B, C, D, and E....
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Molecular docking and simulation studies of some pyrazolone-based bioactive ligands targeting the NF-\(\kappa\)B signaling pathways
NF-κB has become a predominant regulator responsible for multiple physiological and pathological processes. NF-κB signaling pathway has canonical and...
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Cytomulate: accurate and efficient simulation of CyTOF data
Recently, many analysis tools have been devised to offer insights into data generated via cytometry by time-of-flight (CyTOF). However, objective...
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Process-Based Models and Simulation of Nitrogen Dynamics
This chapter illustrates how some process-based models simulate the nitrogen dynamics. There are many crop simulation models available in the...
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Metabolic Simulation
Metabolic processes carry out the metabolism that provides the energy required for athletic exertion. Direct quantitative modeling of metabolites as...