Original Research
Accepted on 09 Feb 2026
Roscovitine Derivative Optimization via Molecular Dynamics Reveals Potent and Selective CDK5 Binders
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
Type at least 3 characters
9 articles
articles
Original Research
Published on 08 Dec 2025
In silico study of structure-based screening of inhibitors to block PrPC conversion and amyloid aggregation
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2025.1736396
- 756 views
Editorial
Published on 15 Jul 2025
Editorial: Insights in theoretical modelling, structure prediction and design
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2025.1653901
- 1,041 views
Specialty Grand Challenge
Published on 18 Jun 2025
Specialty grand challenges in theoretical modeling, structure prediction and design
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2025.1635423
- 1,872 views
Original Research
Published on 14 May 2025
Expanding the molecular landscape of fragments binding to trypanothione reductase, a legitimate target for drug design against human African trypanosomiasis
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2025.1605579
- 2,280 views
Original Research
Published on 12 May 2025
Exploring the heterodimer MDM2/MDM4 interaction region uncovers high-affinity peptides for therapeutic p53-reactivation
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2025.1576640
- 3,122 views
Original Research
Published on 23 Apr 2025
Structural and dynamical characterization of pRb, LTSV40 and the pRb-LTSV40 complex suggests a common mechanism for pRb inactivation
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2025.1538350
- 1,545 views
Original Research
Published on 06 Jan 2025
Exploring the NANOG-TET2 interaction interface. Effects of a selected mutation and hypothesis on the clinical correlation with anemias
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2024.1517163
- 2,398 views
- 2 citations
Original Research
Published on 23 Jul 2024
In silico enzyme screening identifies an SDR ketoreductase from Thermus caliditerrae as an attractive biocatalyst and promising candidate for protein engineering
in Theoretical Modeling, Structure Prediction & Design
Frontiers in Chemical Biology
doi 10.3389/fchbi.2024.1425501
- 4,432 views