RSC – Mol. Syst. Des. Eng. latest articles- Geometric Multi-color Message Passing Graph Neural Networks for Blood-brain Barrier Permeability Prediction December 5, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00175G, PaperTrung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Duc Duy Nguyen, Chang-Guo ZhanAccurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on...The content of this RSS Feed […]Trung Nguyen
- WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines November 26, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use the DOI form of citation […]Brett L. Pollard
- Oil solubilization and transport properties of self-assembled linear and X-shaped gemini surfactants November 18, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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).To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]J. D. Hernández Velázquez
- Integrated computational and experimental design of copper–gallic acid nanozymes for selective salbutamol detection November 14, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00136F, PaperFatemeh Parad, Fahimeh Ghasemi, Parisa Khadiv-Parsi, Haider Al Amili, Parna Keramati, Somayeh Mojtabavi, Mohammad Ali FaramarziPreparation of copper–gallic acid nanozymes for selective salbutamol detection.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal […]Fatemeh Parad
- Advancing the self-assembly of binary colloidal crystals of tetrahedra and octahedra with confinement November 11, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00092K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Nathan C. Huang, Rachael S. Skye, Julia DshemuchadseConfinement catalyzes the crystallization and flat interfaces increase the crystallinity of binary crystals self-assembled from hard colloidal tetrahedra and octahedra, simulated with Monte Carlo simulations.To […]Nathan C. Huang
- Design and evaluation of novel hydrazide derivatives as NS1 inhibitors for dengue virus: synthesis, experimental, and computational studies November 11, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use […]Swathi Venkatesan
- Retraction: Identification of MIG7, TGM2, CXCL8, and PDGFC as key genes in colon cancer with a bioinformatics-driven strategy for multi-epitope vaccine design November 6, 2025Mol. Syst. Des. Eng., 2025, 10,1099-1099DOI: 10.1039/D5ME90041G, Retraction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Zhenhai Jing, Qing Zhou, Yan Wang, Peng Meng, Yuting Duan, Qing HongThe content of this RSS Feed (c) The Royal Society of ChemistryZhenhai Jing
- 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., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use the DOI […]Changdon Shin
- Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity October 31, 2025Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use the DOI form of […]Masrur Ahmed
- Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations October 30, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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 […]Yinhao Jia
- Soft material engineered synthetic polymer membranes: bridging design and application October 28, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00121H, Review ArticleAshok K. PandeySoft materials have immense potential for engineering next-generation membranes that bridge design and sustainable applications, utilizing their flexibility, biocompatibility, conductivity, fouling resistance, selectivity, and responsiveness.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]Ashok K. Pandey
- Serinol as a tunable and sustainable framework for high capacity, low viscosity, water-lean CO2 capture and switchable solvents October 20, 2025Mol. Syst. Des. Eng., 2025, 10,1028-1033DOI: 10.1039/D5ME00145E, CommunicationJun Wang, Alain Tundidor Camba, Ifeanyi Samuel Ibeto, Zahra Sekhavat Pour, Joseph T. Danner, Steven T. Weinman, C. Heath Turner, Jason E. BaraDiethers of serinol are low-viscosity liquids with tunable properties and scalable syntheses for water-lean CO2 capture and switchable solvent applications.The content of this RSS Feed (c) […]Jun Wang
- Molecular dynamics simulation of oil–water flow behavior in single and double nanochannels September 18, 2025Mol. Syst. Des. Eng., 2025, 10,1060-1073DOI: 10.1039/D5ME00042D, PaperChengen Zhao, Yuqi Liu, Zihao Guo, Weiming Wang, Youguo Yan, Lixia ZhouThis study reveals how channel size affects water flooding in tight oil via molecular dynamics simulations. The results are significant for extraction and provide new insights into production mechanisms.The content of this RSS Feed (c) The Royal […]Chengen Zhao
- Engineering an indoleamine 2,3-dioxygenase immunotherapy via selective cysteine-to-serine mutations September 18, 2025Mol. Syst. Des. Eng., 2025, 10,1090-1098DOI: 10.1039/D5ME00106D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jennifer A. Simonovich, Arun Wanchoo, Ryan A. Clark, Junha Park, Ayumi Shigemoto, Benjamin G. Keselowsky, Gregory A. HudallaSelective cysteine-to-serine mutations improves enzymatic stability and therapeutic efficacy of the immunomodulatory enzyme indoleamine 2,3-dioxygenase.The content […]Jennifer A. Simonovich
- Control of LCST phase transition behaviour of phosphonium-based ionic liquids in water using supramolecular host–guest chemistry September 7, 2025Mol. Syst. Des. Eng., 2025, 10,1024-1027DOI: 10.1039/D5ME00057B, CommunicationSaori Yamaguchi, Hiroyuki Ohno, Nobuhumi Nakamura, Takahiro IchikawaLCST phase transition behaviour of some phosphonium-based ionic liquids in water has been widely tuned by the host-guest interaction between these ionic liquids and α-cyclodextrin.The content of this RSS Feed (c) The Royal Society of ChemistrySaori Yamaguchi
- Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes September 1, 2025Mol. Syst. Des. Eng., 2025, 10,1005-1023DOI: 10.1039/D5ME00075K, Review Article Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Zihao Wang, Teng ZhouComputer-aided screening and design of metal–organic frameworks for carbon capture shift to closed-loop, optimization-guided discovery with incorporation of process-level considerations.The content of this RSS Feed (c) The Royal Society […]Zihao Wang
- Application of nucleobase-induced fluorescence enhancement in Cy3–DNA conjugates to sequence identification errors and mismatch quantification September 1, 2025Mol. Syst. Des. Eng., 2025, 10,1074-1089DOI: 10.1039/D4ME00204K, PaperMadhura Sohoni, Nakul Panchal, Debjani BagchiIn Cy3–DNA conjugates, cyanine dye–nucleobase interactions can alter Cy3 fluorescence intensity, potentially causing significant errors in fluorescence-based bioanalytical assays.The content of this RSS Feed (c) The Royal Society of ChemistryMadhura Sohoni
- Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene August 24, 2025Mol. Syst. Des. Eng., 2025, 10,1051-1059DOI: 10.1039/D5ME00102A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jasmine C. Lightfoot, William Battell, Bernardo Castro-Dominguez, Carmelo HerdesPre-polymerization MD with SASA/FFV analysis predicts solvent-driven porosity in MIPs, matching experiments and SEM. This approach enables rational tuning of polymer surface area by solvent […]Jasmine C. Lightfoot
- Green synthesis of nano cobalt ferrite for the enhancement of structural, morphological, magnetic, electrical, and optical properties July 30, 2025Mol. Syst. Des. Eng., 2025, 10,1034-1050DOI: 10.1039/D5ME00038F, PaperAfia Yasmin, Bristy Biswas, Md. Lutfor Rahman, Juliya Khanam, Rabeya jahan Rakhi, Dipa Islam, Md. Sahadat Hossain, Nahid Sharmin, Israt Jahan Lithi, Md. Farid AhmedA green synthesis method was employed to obtain cobalt ferrite nanoparticles (NPs) from orange extract in three different volumes for tuning the properties.The content […]Afia Yasmin
- Geometric Multi-color Message Passing Graph Neural Networks for Blood-brain Barrier Permeability Prediction December 5, 2025
