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Discovery of novel Akt1 inhibitors by an ensemble-based virtual screening method, molecular dynamics simulation, and in vitro biological activity testing
Akt1, as an important member of the Akt family, plays a controlled role in cancer cell growth and survival. Inhibition of Akt1 activity can promote...
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Why are the benefits of enhanced-efficiency fertilizers inconsistent in the field? Prerequisite conditions identified from simulation analyses
Enhanced-efficiency nitrogen fertilizers provide an opportunity for sustainable intensification of agricultural industries. However, field...
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A flexible ChIP-sequencing simulation toolkit
BackgroundA major challenge in evaluating quantitative ChIP-seq analyses, such as peak calling and differential binding, is a lack of reliable ground...
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Towards genetic improvement of social behaviours in livestock using large-scale sensor data: data simulation and genetic analysis
BackgroundHarmful social behaviours, such as injurious feather pecking in poultry and tail biting in swine, reduce animal welfare and production...
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A computational study to identify Sesamol derivatives as NRF2 activator for protection against drug-induced liver injury (DILI)
Drug-induced liver injury can be caused by any drugs, their metabolites, or natural products due to the inefficient functioning of drug-metabolizing...
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Machine Learning Algorithms to Study Features Affecting the Length of Stay in Patients with Lower Limb Fractures: A Bicentric Study
The estimation of the length of stay (LOS) can support the analysis of practitioners for improving the hospital efficiency. For the appropriate...
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Comparing the ecological sustainability performance of organic farms and conventional production in Austria using the SMART farm tool and Monte Carlo simulation
Sustainability assessment of agri-food-systems is becoming increasingly important due to growing negative environmental, social, and economic impacts...
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Analysis of cognitive abilities measured in a laboratory-controlled 360° simulation in soccer
Soccer, which is characterized by a very high pace and a short possession time, requires players who are well trained in cognitive abilities. The aim...
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Bridging map** and simulation modelling in the ecosystem service assessments of boreal forests: effects of bioenergy production on carbon dynamics
BackgroundIncreasing the use of forest harvest residues for bioenergy production reduces greenhouse emissions from the use of fossil fuels. However,...
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Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study
Lung cancer is the second most common cancer, which is the leading cause of cancer death worldwide. The FDA has approved almost 100 drugs against...
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Estimation of the present status of the species based on the theoretical bounds of environmental noise intensity: An illustration through a big abundance data and simulation
Sibly et al. (
2005 ) described that most species have a fundamental characteristic to follow the theta-logistic growth trait with the convex downward...
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Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study
Alzheimer’s disease (AD) is a severe, growing, multifactorial disorder affecting millions of people worldwide characterized by cognitive decline and...
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Philippines Case Study Two
Philippines is famous for its rich natural marine resources and was among the first countries in the region to create marine protected areas (MPAs)...
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SomatoSim: precision simulation of somatic single nucleotide variants
BackgroundSomatic single nucleotide variants have gained increased attention because of their role in cancer development and the widespread use of...
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Modeling of fire spread in sagebrush steppe using FARSITE: an approach to improving input data and simulation accuracy
BackgroundModel simulations of wildfire spread and assessments of their accuracy are needed for understanding and managing altered fire regimes in...
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Genetic diversity and population genetic structure analysis of an extensive collection of wild and cultivated Vigna accessions
Vigna is a large, pan-tropic and highly variable group of the legumes family which is known for its > 10 cultivated species having significant...
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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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A stochastic simulation model for assessing the masking effects of road noise for wildlife, outdoor recreation, and bioacoustic monitoring
Traffic noise is one of the leading causes of reductions in animal abundances near roads. Acoustic masking of conspecific signals and adventitious...
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Technoeconomic Modeling and Simulation for Plant-Based Manufacturing of Recombinant Proteins
Technoeconomic modeling and simulation is a critical step in defining a manufacturing process for evaluation of commercial viability and to focus...
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Analyzing energetics and dynamics of hepatitis C virus polymerase interactions with marine bacterial compounds: a computational study
Hepatitis C Virus (HCV) is a significant health concern affecting a large portion of the global population and is a major cause of acute liver...
