Original Research
Published on 27 Feb 2018
Computational Screening of MOFs for Acetylene Separation
in Chemical and Process Engineering
Frontiers in Chemistry
doi 10.3389/fchem.2018.00036
- 6,877 views
- 26 citations
30 articles related to "Computational Screening"
Articles
Original Research
Published on 02 Feb 2021
Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction
in Electrochemical Energy Storage
Frontiers in Energy Research
doi 10.3389/fenrg.2020.606742
- 8,008 views
- 18 citations
Original Research
Published on 13 Apr 2022
Evaluation of Potential DnaK Modulating Proline-Rich Antimicrobial Peptides Identified by Computational Screening
in Chemical Biology
Frontiers in Chemistry
doi 10.3389/fchem.2022.875233
- 3,486 views
- 6 citations
Original Research
Published on 20 Jan 2022
Computational Screening Strategy for Drug Repurposing Identified Niclosamide as Inhibitor of Vascular Calcification
in Heart Valve Disease
Frontiers in Cardiovascular Medicine
doi 10.3389/fcvm.2021.826529
- 5,825 views
- 11 citations
Original Research
Published on 26 May 2022
Targeted Screening for Alzheimer's Disease Clinical Trials Using Data-Driven Disease Progression Models
in Medicine and Public Health
Frontiers in Artificial Intelligence
doi 10.3389/frai.2022.660581
- 4,124 views
- 13 citations
Original Research
Published on 16 Feb 2026
Computational screening and molecular dynamics reveal curcumin III and taxifolin as potential thyroid receptor modulators for hypothyroidism therapy
in Thyroid Endocrinology
Frontiers in Endocrinology
doi 10.3389/fendo.2026.1727415
- 374 views
Original Research
Published on 09 Dec 2022
Computational screening for new neuroprotective ingredients against Alzheimer's disease from bilberry by cheminformatics approaches
in Nutrition, Psychology and Brain Health
Frontiers in Nutrition
doi 10.3389/fnut.2022.1061552
- 4,810 views
- 3 citations
Original Research
Published on 24 Mar 2025
Computational screening for novel α-glucosidase inhibitory peptides from Chlamys nobilis adductor muscle as a potential antidiabetic agent
in Nutrition and Food Science Technology
Frontiers in Nutrition
doi 10.3389/fnut.2025.1566107
- 2,403 views
- 1 citation
Original Research
Published on 20 Jul 2021
Towards Computational Screening for New Energetic Molecules: Calculation of Heat of Formation and Determination of Bond Strengths by Local Mode Analysis
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.726357
- 4,847 views
- 9 citations
Original Research
Published on 19 Dec 2025
Innovative approaches in cathode material selection: high-throughput computational screening for anode-free zinc battery and beyond
in Battery Materials Research
Frontiers in Batteries and Electrochemistry
doi 10.3389/fbael.2025.1723256
- 935 views
Original Research
Published on 03 Dec 2025
Subtractive genomic approach to uncover novel drug targets in Salmonella typhimurium and computational screening of food-based polyphenols as inhibitors
in Genomic Analysis
Frontiers in Bioinformatics
doi 10.3389/fbinf.2025.1695217
- 1,345 views
- 1 citation
Original Research
Published on 06 Apr 2022
Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
in Electrochemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.873609
- 5,568 views
- 17 citations
Original Research
Published on 17 Feb 2022
Directed Discovery of Tetrapeptide Emulsifiers
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.822868
- 4,597 views
- 13 citations
Perspective
Published on 11 Jul 2019
Refinement and Rescoring of Virtual Screening Results
in Medicinal and Pharmaceutical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00498
- 10,918 views
- 68 citations
Mini Review
Published on 02 Feb 2018
High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2018.00004
- 10,876 views
- 36 citations
Original Research
Published on 17 Jul 2024
Identifying plant-derived antiviral alkaloids as dual inhibitors of SARS-CoV-2 main protease and spike glycoprotein through computational screening
in Ethnopharmacology
Frontiers in Pharmacology
doi 10.3389/fphar.2024.1369659
- 6,231 views
- 15 citations