Teaching Computing to STEM Students via Visualization Tools

Chi, Hongmei; Jain, Harsh

doi:10.1016/j.procs.2011.04.211

Cited by 11 publications

(6 citation statements)

References 4 publications

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“…Low confidence in students who are less college-ready than peers to adopt STEM courses Skills-based on visualization tools such as ChemSketch, ParaView, and computational visualization [39] 14.…”

Section: Use Of Visualization Tools In Stem Educationmentioning

confidence: 99%

Evolution of New Approaches in Pedagogy and STEM with Inquiry-Based Learning and Post-Pandemic Scenarios

et al. 2021

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In the last ten years, pedagogy has been evolving rapidly in terms of teaching approaches. This study is an attempt to analyze the recently developed novel pedagogy models. STEM integration and classroom engagement are primary approaches in pedagogy in recent times. The article aims to provide educators with some analytical tools to complement the modernization of STEM pedagogy. Integration flow and skill-set balancing, along with matrix analysis, are projected to be efficient solutions for evolved pedagogy. A novel PESTLE model is framed for tackling the changes in pedagogies during pandemics and emergencies. Inquiry-based learning can foster and accelerate the cause of integrating subjects in STEM pedagogy. In addition, the article discusses the post-pandemic scenario of pedagogy in the education system as a whole.

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Section: Use Of Visualization Tools In Stem Educationmentioning

confidence: 99%

Evolution of New Approaches in Pedagogy and STEM with Inquiry-Based Learning and Post-Pandemic Scenarios

et al. 2021

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“…The crystal structure of lipase (PDB entry 1ETH; additional lipase entries included 1CRL, 1CVL, DTE, 2QXU, and 1HLG) was retrieved from the Protein Data Bank (http://www.pdb.org/), and that for orlistat (CID: 3034010) was from PubChem (https:// pubchem.ncbi.nlm.nih.gov/). The structures of orlistat and NPP were sketched in ACD/ChemSketch 15 to build and generate their molecular topology format. In addition, the Avogadro software was used to test the Gaussian method to obtain the best model.…”

Section: Laboratory Experimentsmentioning

confidence: 99%

Inhibition of Lipase by Orlistat: Kinetics Combined with In Silico Approaches to Visualize Interactions

et al. 2021

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The inhibition of porcine pancreatic lipase by the drug orlistat was studied through a series of activities that combine experimental and computational procedures. The enzymatic activity of the lipase was determined by measuring enzyme kinetics and calculating parameters such as K m and V max from experimental data. Assays of lipase inhibition by orlistat were used to construct Linewaver−Burk and Dixon plots. Docking calculations are highly recommended to visualize the enzyme−ligand interactions and as an approach to decipher the inhibitor mechanism of action. Furthermore, sequence analysis was included to compare enzyme structures across different organisms, specifically between human and pig as closely related study models, and complement the docking simulations. The educational project proposed here for biochemistry or pharmacy students can enhance the understanding of concepts regarding enzyme kinetics, binding sites, and enzyme−ligand interactions through visualizations.

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“…Important substitution in arrangement of ligands were constructed using the Chemsketch software (Figure 1). 17 The LigPrep module was used to prepare ligands for docking.…”

Section: Ligand Preparationmentioning

confidence: 99%

In-silico Validation of Pyrazolone Derivatives as the Potent Scaff old for Modulating Protein Abnormalities Associated with Parkinson’s Disease

Ashtekar¹,

Dwivedi²,

Aggarwal³

et al. 2023

IJDDT

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Aim: We explored pyrazolone derivatives for anti-Parkinson’s activity using in-silico tools to identify novel lead hits against Parkinson’s disease. Background: Parkinson’s disease is the most predominant neuronal degenerative disorder, caused by protein aggregation and dopamine imbalance. The available therapeutic agents on prolonged exposure lead to severe adverse eff ects and provide only symptomatic relief. Therefore, it is a need for novel drug molecules that would modulate the disease condition. Objectives: To identify novel hit molecule for a sequence of molecules designed using pyrazolone as a parent moiety by computer-aided drug design techniques. Materials and Methods: Derivatives are generated by various substituted functional groups and further, pharmacokinetic profi le, the biological spectrum, adverse drug eff ect, molecular docking, molecular dynamic, and MMPBSA evaluation was performed. Results: Thirty-four compounds follow a pharmacokinetic profi le. 15 compounds were predicted to possess a positive central nervous system activity score. The compounds C13, C12, C14, A1, C9, and C7 possessed the highest binding affi nity of -7.81, -3.15, -8.49, -3.43, -6.09, and -2.77 kcal/mol with various targets involved in Parkinson’s disease. Compound C13 exhibit ed highest binding score of -9.78 kcal/mol formono amino oxidase-B. Conclusion: From our investigations, we hope that novel substituted pyrazolone derivatives can act as an assuring virtual hit molecule for developing anti-Parkinson’s agents. These predictions obtained via in-silico techniques could aid the development of pharmacological inhibitors for Parkinson’s disease.

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Teaching Computing to STEM Students via Visualization Tools

Cited by 11 publications

References 4 publications

Evolution of New Approaches in Pedagogy and STEM with Inquiry-Based Learning and Post-Pandemic Scenarios

Evolution of New Approaches in Pedagogy and STEM with Inquiry-Based Learning and Post-Pandemic Scenarios

Inhibition of Lipase by Orlistat: Kinetics Combined with In Silico Approaches to Visualize Interactions

In-silico Validation of Pyrazolone Derivatives as the Potent Scaff old for Modulating Protein Abnormalities Associated with Parkinson’s Disease

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