RSC – Mol. Syst. Des. Eng. latest articles- Gradient-based Active Learning For Intelligent Discovery Of Colloidal Phase Diagrams March 20, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00233H, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sumeet Vadhavkar, Pradeep Bajracharya, Md Shakil Zaman, Poornima Padmanabhan, Linwei WangRapid and accurate prediction of the colloidal phase diagrams is necessary for controlling their structure and properties. Mapping these multi-dimensional phase diagrams […]Sumeet Vadhavkar
- Self-assembly of phenylalanine oligopeptides: development of transferable bottom-up coarse-grained potentials March 9, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00207A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mason Hooten, Meenakshi DuttSelf-assembled nanostructures comprising phenylalanine-based oligopeptides are widely utilized in various applications across the domains of electronics, personal care, and biomedicine.To cite this article before page numbers are assigned, use […]Mason Hooten
- Tuning zwitterionic polymer interactions with water and ice through side-chain engineering March 6, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00015K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Tamalika Ash, Sara A. Tolba, Wenjie XiaAb initio insights into how the carbon spacer length in zwitterionic polymers tunes water and ice interactions for anti-icing coating design.To cite this article before page […]Tamalika Ash
- Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts March 3, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00190K, Review ArticleSandeep Kumar Dey, Arghya BasuThe review comprises a comprehensive analysis of the solution-phase binding affinities of a diverse range of tripodal ion-pair receptors and crystal structures of the ion-pair complexes.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]Sandeep Kumar Dey
- Molecular bioengineering: computational tools, smart materials, and therapeutic systems February 13, 2026Mol. Syst. Des. Eng., 2026, 11,242-243DOI: 10.1039/D6ME90005D, EditorialJosé Rafael Bordin, Patrick S. StaytonJosé Rafael Bordin and Patrick S. Stayton introduce the Molecular Systems Design & Engineering themed issue on Molecular bioengineering: computational tools, smart materials, and therapeutic systems.The content of this RSS Feed (c) The Royal Society of ChemistryJosé Rafael Bordin
- Using electrolyte solvent embeddings to guide battery electrolyte discovery February 2, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00188A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ritesh Kumar, Ke-Hsin Wang, Chibueze V. AmanchukwuFaithful reduced-dimensional solvent representations guide efficient exploration of electrolyte chemical space, accelerating the identification of high-performance solvents for lithium metal batteries.To cite this article before page […]Ritesh Kumar
- Effect of the graft architecture of polymer-grafted nanoparticles on tribological behavior in polymer-brushed nanochannels January 26, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00195A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Taiga Morioka, Yusei Kobayashi, Takahiro Ikeda, Masashi YamakawaWe analyzed polymer-grafted nanoparticles (PGNPs) solutions confined in between polymer-brushed walls to reveal how the PGNP architectures control the self-assembled structures and the tribological properties.To […]Taiga Morioka
- Bioinspired nucleolipid as a low molecular weight oleogelator for oil-in-water nanoemulsions January 7, 2026Mol. Syst. Des. Eng., 2026, 11,305-315DOI: 10.1039/D5ME00074B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Arthur Klufts-Edel, Bérangère Dessane, Ahmad Saad, Nadia El Mammeri, Antoine Loquet, Brice Kauffmann, Muriel Cario, Philippe Barthélémy, Fanny Caffin, Christophe Piérard, Sylvie Crauste-Manciet, Valérie DesvergnesDevelopment of nucleolipid (NL) as a low molecular weight […]Arthur Klufts-Edel
- Rational design of DNA nanocarriers via sequence and length modulation of linker and lock domains: insights from coarse-grained simulations January 6, 2026Mol. Syst. Des. Eng., 2026, 11,292-304DOI: 10.1039/D5ME00199D, PaperShima Danaeimoghaddam, Reza SoheilifardLock length and sequence composition jointly program the thermal stability, unlocking kinetics, and cargo-release behavior of DNA origami nanocarriers.The content of this RSS Feed (c) The Royal Society of ChemistryShima Danaeimoghaddam
- Atomistic insights into structure–morphology relationships in hydrated poly(benzimidazolium) and poly(bis-arylimidazolium) ionene membranes January 5, 2026Mol. Syst. Des. Eng., 2026, 11,255-268DOI: 10.1039/D5ME00224A, PaperShweta Dagar, Anurag Prakash SundaThe present work emphasises the structure and morphological traits of hydrated structures based on ionene membranes using molecular dynamics simulations.The content of this RSS Feed (c) The Royal Society of ChemistryShweta Dagar
- Integrating equivariant architectures and charge supervision for data-efficient molecular property prediction December 24, 2025Mol. Syst. Des. Eng., 2026, 11,244-254DOI: 10.1039/D5ME00173K, PaperZixiao Yang, Hanyu Gao, Xian KongMolecular equivariant transformer (MET) learns symmetry-aware, charge-guided representations that capture geometric and electronic structure, enabling data-efficient and interpretable molecular property prediction across diverse tasks.The content of this RSS Feed (c) The Royal Society of ChemistryZixiao Yang
- From fragments to function: data-driven design of high-performance non-fullerene acceptors for organic photovoltaics December 8, 2025Mol. Syst. Des. Eng., 2026, 11,269-291DOI: 10.1039/D5ME00182J, PaperBibhas Das, Kalyani Patrikar, Atharva Sachin Keny, Anirban MondalThe rapid advancement of organic photovoltaics (OPVs) depends critically on discovering non-fullerene acceptors (NFAs) with finely balanced optoelectronic properties.The content of this RSS Feed (c) The Royal Society of ChemistryBibhas Das
- Gradient-based Active Learning For Intelligent Discovery Of Colloidal Phase Diagrams March 20, 2026
