Review
Accepted on 17 Mar 2025
Use of AI-Methods over MD Simulations in the Sampling of Conformational Ensembles in IDPs
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1542267
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479 articles
Articles
Review
Published on 17 Mar 2025
Exploring chemical space for “druglike” small molecules in the age of AI
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1553667
- 150 views
Original Research
Accepted on 05 Mar 2025
Computational Analysis of the Structural-Functional Dynamics of a Co-receptor proteoglycan
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1549177
Brief Research Report
Published on 27 Feb 2025
Uncovering a novel binding trench in ERRα: insights from molecular simulations
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1523932
- 663 views
Editorial
Published on 25 Feb 2025
Editorial: Machine learning in computer-aided drug design
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1568437
- 539 views
Original Research
Accepted on 24 Feb 2025
Successful prediction of LC8 binding to intrinsically disordered proteins illuminates AlphaFold's black box
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1531793
Original Research
Accepted on 24 Feb 2025
Computational Molecular Insights into Ibrutinib as a Potent Inhibitor of HER2-L755S Mutant in Breast Cancer: Gene Expression Studies, Virtual Screening, Docking, and Molecular Dynamics Analysis
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1510896
Original Research
Published on 14 Feb 2025
Metabolite profiling, antimalarial potentials of Schleichera oleosa using LC-MS and GC-MS: in vitro, molecular docking and molecular dynamics
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1543939
- 735 views
Original Research
Published on 11 Feb 2025
Simulations of pH and thermal effects on SARS-CoV-2 spike glycoprotein
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1545041
- 508 views
Original Research
Published on 29 Jan 2025
Individual-network based predictions of microbial interaction signatures for response to biological therapies in IBD patients
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1490533
- 1,454 views
Original Research
Published on 23 Jan 2025
Linking machine learning and biophysical structural features in drug discovery
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1305272
- 1,021 views
Editorial
Published on 03 Jan 2025
Editorial: Revolutionizing life sciences: the nobel leap in artificial intelligence-driven biomodeling
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1540823
- 924 views
Original Research
Published on 02 Dec 2024
Exploring TAS2R46 biomechanics through molecular dynamics and network analysis
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1473675
- 1,130 views
Original Research
Published on 14 Nov 2024
Protein-free domains in native and ferroptosis-driven oxidized cell membranes: a molecular dynamics study of biophysical properties and doxorubicin uptake
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1494257
- 938 views
Original Research
Published on 09 Oct 2024
Exploration of phytoconstituents of Medhya Rasayana herbs to identify potential inhibitors for cerebroside sulfotransferase through high-throughput screening
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1476482
- 1,347 views
- 1 citation
Correction
Published on 04 Oct 2024
Corrigendum: Deepening insights into cholinergic agents for intraocular pressure reduction: systems genetics, molecular modeling, and in vivo perspectives
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1490100
- 517 views