Frontiers in Molecular Biosciences | Biological Modeling and Simulation

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Article processing charges (APCs) apply to articles that are accepted for publication by our external editors, following rigorous peer review.

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Is your research data hidden? Frontiers FAIR² data management helps you transform your data into discoverable, reusable, open, and citable contributions

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Get in touch with us about sponsorships

Are you currently organising a conference or symposium around the field of molecular biosciences? Get in touch with us to learn more about how you can collaborate with our journal for sponsorships and developing conference-related Research Topics.

Thank you iGEM 2025

A big thank you to the team at iGEM for making our attendance at the 2025 iGEM Jamboree a fantastic experience., and congratulations to all the young scientists of the future presenting their projects.

Thank you, IBICS-9: The annual symposium of the Irish Society of Inorganic Chemistry and Biology

We were thrilled to have the opportunity to sponsor the recent IBICS-9 symposium. A big thank you to the organizers for such an excellent collaborative experience. We hope to work with you again in 2026.

Featured Research Topic: EUSM 2026

Our new Research Topic, 'EUSM 2026 - Highlighting early career researchers in Metabolomics’ is now open for summaries and manuscripts. The collection is in collaboration with the EUSM summer school and is intended for submissions from all EUSM attendees.

Biological Modeling and Simulation

Submit your research

Author guidelines

Editor guidelines

Peer review

Publishing fees

Journal notices

Unleash your data

Get in touch with us about sponsorships

Thank you iGEM 2025

Thank you, IBICS-9: The annual symposium of the Irish Society of Inorganic Chemistry and Biology

Featured Research Topic: EUSM 2026

Editors

valentina tozzini

dinler amaral antunes

matteo barberis

asim bera

Articles

Comparative Analysis of Tissue-Specific Anticancer Peptide Prediction Models: ACP-Boost Framework

Quantum chemical profiling of protein mutations via fragment-based DFT

Predicting drug–drug interactions between ayahuasca alkaloids and SSRIs using physiologically based pharmacokinetic modeling

A network-driven computational framework for identifying FDA-approved drug repurposing across heterogeneous brain cancers

Research Topics

Advancing Protein and Peptide Research through Multiscale Modelling and Machine Learning

Molecular Modeling and Simulation of Complex Molecular Systems with Physics-Based and Data-Driven Approaches

Advances in Protein Structure Biology – Use of AI and Beyond

Innovative Computational Approaches for Bioactive Peptide Discovery and Functional Prediction