RSC – Mol. Syst. Des. Eng. latest articles- Self-assembly of phenylalanine oligopeptides: development of transferable bottom-up coarse-grained potentials Tháng 3 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 Tháng 3 6, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00015K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Tamalika Ash, Sara Tolba, Wenjie XiaIce formation on solid surfaces presents major engineering challenges. Although zwitterionic polymer coatings show promising anti-icing performance, the fundamental role of the side-chain carbon spacer in governing […]Tamalika Ash
- Analyzing the synergistic impact of hydrogen and structural defects on nickel's mechanical and diffusion characteristics Tháng 3 3, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00186B, PaperA. Alivaliollahi, Gh. AlahyarizadehThis study investigates the interplay between H atoms and structural defects, including vacancies and self-interstitial atom defects, and their combined impact on H diffusion and mechanical properties in nickel through molecular dynamics simulations.To cite this article before page numbers are assigned, use the DOI […]A. Alivaliollahi
- Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts Tháng 3 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 Tháng 2 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 Tháng 2 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 Tháng 1 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 Tháng 1 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 Tháng 1 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 Tháng 1 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 Tháng 12 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 Tháng 12 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
- Geometric multi-color message passing graph neural networks for blood–brain barrier permeability prediction Tháng 12 5, 2025Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00175G, PaperTrung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Chang-Guo Zhan, Duc Duy NguyenWe introduce GMC-MPNN, a novel 3D-aware graph neural network that models long-range geometric interactions to capture spatial atomic relationships, setting a new state-of-the-art performance for predicting blood–brain barrier permeability.To cite this article before page numbers […]Trung Nguyen
- Self-assembly of phenylalanine oligopeptides: development of transferable bottom-up coarse-grained potentials Tháng 3 9, 2026
