Methods
Accepted on 21 Jan 2026
Quantum Chemical Profiling of Protein Mutations via Fragment-Based DFT
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
- 214 views
Type at least 3 characters
494 articles
articles
Original Research
Accepted on 20 Jan 2026
Predicting Drug–Drug Interactions Between Ayahuasca Alkaloids and SSRIs Using Physiologically Based Pharmacokinetic Modeling
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
- 372 views
Hypothesis and Theory
Accepted on 12 Jan 2026
Network-Driven Computational Framework Identifies FDA-Approved Drug Repurposing Across Heterogeneous Brain Cancers
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
- 246 views
Mini Review
Published on 07 Jan 2026
Pharmacophore modeling: advances and pitfalls
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1760982
- 1,027 views
Original Research
Published on 17 Dec 2025
DeepKinome: quantitative prediction of kinase binding affinity by a compound using deep learning based regression model
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1698891
- 1,704 views
Original Research
Published on 20 Nov 2025
Visualizing mechanistic models by integrating site-specific molecular details into reaction networks
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1681081
- 960 views
Original Research
Published on 29 Oct 2025
Decoding the anticancer and biofilm-inhibiting efficacy of Adansonia digitata using experimental, AI-powered, and molecular modeling approaches
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1666360
- 1,469 views
- 1 citation
Original Research
Published on 23 Oct 2025
Action mechanism and molecular design of indolepyrrodione inhibitors targeting IDO1
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1661700
- 2,077 views
Original Research
Published on 13 Oct 2025
Role of intercellular interactions on single cell and population level responses: considerations for multicellular bioreporter design
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1595363
- 2,196 views
- 1 citation
Original Research
Published on 11 Sep 2025
SRC is a potential target of Arctigenin in treating triple-negative breast cancer: based on machine learning algorithms, molecular modeling and in Vitro test
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1644169
- 2,965 views
Original Research
Published on 03 Sep 2025
Local sequence context at KRAS codons modulates DNA repair efficiency: insights from molecular dynamics simulations
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1654434
- 2,121 views
Brief Research Report
Published on 13 Aug 2025
Modelling the melting of DNA oligomers with non-inert dangling ends
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1646428
- 2,841 views
Original Research
Published on 11 Jul 2025
Integrating multi-dimensional data to reveal the mechanisms and molecular targets of baikening granules for treatment of pediatric influenza
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1637980
- 3,303 views
Correction
Published on 19 May 2025
Corrigendum: 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.2025.1612818
- 1,287 views
Original Research
Published on 06 May 2025
Exploring focal adhesion data: dynamic parameter extraction from FRAP and FLAP experiments using chemical master equation
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1587608
- 2,718 views
Original Research
Published on 23 Apr 2025
Successful prediction of LC8 binding to intrinsically disordered proteins sheds light on AlphaFold’s black box
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1531793
- 3,919 views
- 1 citation
Review
Published on 08 Apr 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
- 7,039 views
- 6 citations
Original Research
Published on 25 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
- 2,861 views
- 1 citation
Original Research
Published on 19 Mar 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
- 4,468 views
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
- 4,711 views
- 7 citations
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
- 2,728 views
- 3 citations
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
- 2,213 views
- 1 citation
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
- 5,681 views
- 4 citations
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
- 2,321 views
- 3 citations