Molecular Systems Design & Engineering

RSC – Mol. Syst. Des. Eng. latest articles

• Introduction to a Festschrift in honour of Juan de Pablo's 60th birthday Tháng 4 20, 2026
  Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME90009G, EditorialClaire S. Adjiman, Andrew L. FergusonMSDE Editor-in-Chief, Claire Adjiman, and Deputy Editor-in-Chief, Andrew Ferguson, introduce this special Festschrift collection in honour of Juan de Pablo's 60th birthday.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]
  Claire S. Adjiman
• Gradient-based active learning for intelligent discovery of colloidal phase diagrams Tháng 3 20, 2026
  Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00233H, Paper Open Access &nbsp 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.To cite this article before page […]
  Sumeet Vadhavkar
• Molecular insight into the occurrence characteristics of confined shale oil with associated gas Tháng 1 23, 2026
  Mol. Syst. Des. Eng., 2026, 11,379-391DOI: 10.1039/D5ME00168D, PaperQingyang Hu, Dong Liang, Zichang Wang, Huaxiao Xie, Lixia Zhou, Jun Zhang, Youguo YanMolecular dynamics simulations reveal that associated gas regulates shale oil occurrence in nanopores via competitive adsorption, reducing adsorbed oil proportion (38.3% → 21.7%). Mineral sensitivity follows quartz > calcite > kaolinite, guiding shale oil development.The […]
  Qingyang Hu
• Multiscale design principles for noncovalent heteroaryl phosphonate inhibitors targeting NDM-1 Tháng 1 12, 2026
  Mol. Syst. Des. Eng., 2026, 11,364-378DOI: 10.1039/D5ME00205B, PaperAlessandra Moraes Balieiro, Thavendran Govender, Hendrik G. Kruger, Tricia Naicker, Jerônimo Lameira, José Rogério A. SilvaMulti-replica molecular dynamics and binding free energy analyses uncover how heteroaryl phosphonates noncovalently inhibit NDM-1. Dynamic interactions with flexible active-site loops stabilize binding modes and inform rational inhibitor design.The content of this RSS […]
  Alessandra Moraes Balieiro
• Glucose/fructose-based boric acid-bridged in situ generated macrocyclic polymers and their behaviors in capturing dyes Tháng 1 9, 2026
  Mol. Syst. Des. Eng., 2026, 11,351-363DOI: 10.1039/D5ME00208G, PaperZhaona Liu, Make Li, Yangyang Zheng, Huacheng ZhangMonosaccharides were crosslinked with BA to afford the boric ester-based polymers, exhibiting enhanced adsorption capacity in comparison with β-CD and polysaccharide-based ones, due to the proposed in situ generated macrocyclic structures.The content of this RSS Feed (c) The Royal Society of […]
  Zhaona Liu
• Design of simple interactions to assemble complex crystals from binary mixtures of colloidal particles Tháng 12 22, 2025
  Mol. Syst. Des. Eng., 2026, 11,324-335DOI: 10.1039/D5ME00129C, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Beth Hsiao-Yen Wei, C. Levi Petix, Qizan Chen, Michael P. Howard, Jeetain MittalWe present a constrained inverse design strategy that uses relative-entropy minimization to discover simple, experimentally relevant pair potentials that assemble complex […]
  Beth Hsiao-Yen Wei
• Reaction pathway identification through computer-aided molecular design to enhance phenol production from bio-oil Tháng 12 16, 2025
  Mol. Syst. Des. Eng., 2026, 11,336-350DOI: 10.1039/D5ME00080G, PaperYen Qin Lee, Suchithra Thangalazhy-Gopakumar, Nishanth G. ChemmangattuvalappilThe concentration of value-added chemicals in bio-oil produced from biomass can be increased through chemical reactions that convert target components of the bio-oil into value-added chemicals via thermodynamically feasible reaction pathways.The content of this RSS Feed (c) The Royal Society of […]
  Yen Qin Lee