RSC – Mol. Syst. Des. Eng. latest articles- Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts March 3, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00190K, Review ArticleSandeep Kumar Dey, Arghya BasuA primary objective in supramolecular chemistry is the development of molecular host systems capable of specific ion-pair recognition. The current emphasis of this research is the strategic molecular design of...The content of this RSS Feed (c) The Royal Society of ChemistrySandeep Kumar Dey
- Analyzing the synergistic impact of hydrogen and structural defects on nickel's mechanical and diffusion characteristics March 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
- Molecular bioengineering: computational tools, smart materials, and therapeutic systems February 13, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]José Rafael Bordin
- Molecular insight into the occurrence characteristics of confined shale oil with associated gas January 23, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 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 […]Qingyang Hu
- Geometric multi-color message passing graph neural networks for blood–brain barrier permeability prediction December 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
- WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines November 26, 2025Mol. Syst. Des. Eng., 2026, 11,147-153DOI: 10.1039/D5ME00181A, PerspectiveBrett L. Pollard, Moki K. Thanusing, Luke. A. ConnalRecent publications in reputable journals have frequently contained incorrect citations of World Health Organisation (WHO) and U.S. Environmental Protection Agency (EPA) guidelines and standards, respectively.The content of this RSS Feed (c) The Royal Society of ChemistryBrett L. Pollard
- Oil solubilization and transport properties of self-assembled linear and X-shaped gemini surfactants November 18, 2025Mol. Syst. Des. Eng., 2026, 11,224-233DOI: 10.1039/D5ME00176E, PaperJ. D. Hernández Velázquez, K. L. Ramos Sayago, A. Gama GoicocheaThe relative size of micelles (d) changes due to the content they carry (surfactant/oil ratio, 1 : X).The content of this RSS Feed (c) The Royal Society of ChemistryJ. D. Hernández Velázquez
- Design and evaluation of novel hydrazide derivatives as NS1 inhibitors for dengue virus: synthesis, experimental, and computational studies November 11, 2025Mol. Syst. Des. Eng., 2026, 11,208-223DOI: 10.1039/D5ME00097A, PaperSwathi Venkatesan, Prathima T. S., Badruzzaman Choudhury, Kaushik Chanda, Balamurali M. M.Interaction potential of hydrazide derivatives against DENV was evaluated via experimental and computational methods to support synthetic optimization and further to develop and design new inhibitor drugs.The content of this RSS Feed (c) The Royal Society of […]Swathi Venkatesan
- Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process November 4, 2025Mol. Syst. Des. Eng., 2026, 11,181-194DOI: 10.1039/D5ME00131E, PaperChangdon Shin, Sunghyun Yoon, Yongchul G. ChungA multiscale framework integrating molecular modeling, PVSA process optimization, and techno-economic analyses evaluates CALF-20 derivatives for biogas upgrading, and identifies CALF-20 as the best with 9.35 kWh kg−1 energy consumption.The content of this RSS Feed (c) The Royal Society of ChemistryChangdon Shin
- Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity October 31, 2025Mol. Syst. Des. Eng., 2026, 11,167-180DOI: 10.1039/D5ME00146C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Masrur Ahmed, Jindal K. ShahThis study explores the development of ionic liquid-based high-conductivity electrolytes utilizing predictive machine learning models.The content of this RSS Feed (c) The Royal Society of ChemistryMasrur Ahmed
- Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations October 30, 2025Mol. Syst. Des. Eng., 2026, 11,195-207DOI: 10.1039/D5ME00140D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yinhao Jia, Katelynn Horvath, Santosh R. Rananaware, Piyush K. Jain, Janani SampathThe thermal stability of CRISPR-Cas nucleases is a critical factor for their successful application in ‘one-pot’ diagnostic assays that utilize high-temperature isothermal […]Yinhao Jia
- Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders October 16, 2025Mol. Syst. Des. Eng., 2026, 11,154-166DOI: 10.1039/D5ME00081E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.A. N. M. Nafiz Abeer, Sanket Jantre, Nathan M. Urban, Byung-Jun YoonThis study explores low-dimensional active subspace of pre-trained VAE-based generative molecular design models to perform uncertainty-guided fine-tuning of the VAE parameters to […]A. N. M. Nafiz Abeer
- Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts March 3, 2026
