RSC – Mol. Syst. Des. Eng. latest articles- Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment April 24, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D4ME00197D, Review Article Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Bin Wang, Tianren Zhang, Sirui Shen, Darrin Pochan, Jeffrey Saven, Kristi KiickIntrinsically disordered proteins (IDPs) yield solutions with tunable phase transition behavior and have been widely applied in designing stimuli-responsive materials. […]Bin Wang
- Targeting UPF0721 from Salmonella entericaserovar Typhimurium strain L-4126 cause meningitis designing multi-epitope vaccine utilizing immuno-informatics and in-silico approaches April 21, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00027K, PaperElham Mohammed Khatrawi, Syed Luqman Ali, Syed Yasir Ali, Aigul Abduldayeva, Alaa S. AlhegailiSalmonellae, a significant global health threat, cause a range of infections, including gastroenteritis and, in severe cases, meningitis, particularly in immunocompromised individuals. The emergence of multi-drug-resistant Salmonella entericaserovar Typhimurium underscores...The content of this RSS […]Elham Mohammed Khatrawi
- Development of vitrimer-based reusable prosthetic materials April 21, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00173G, PaperSuraj W. Wajge, Ashutosh Bagde, Bhupesh Sarode, Chayan DasThis study presents a cross-linked bisphenol A propoxylate diglycidyl ether network (BP17) synthesised via a dynamic transesterification reaction.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Suraj W. Wajge
- First-principles study on electrocatalytic CO2 reduction by 2D TM3(HATNA)2: products and mechanism April 16, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00162A, PaperXin Wang, Beibei An, Hui Zhao, Huali Jia, Like Wang, Jie Li, Yongliang Ban, Xiaoming ZhuSingle-atom catalysts (SACs) have attracted great attention due to their distinct advantages; however, their complicated synthesis procedures have impeded their large-scale application.To cite this article before page numbers are assigned, use the […]Xin Wang
- Elucidating the role of charge transfer on semiconductor properties in a new donor–acceptor cocrystal 1,5-dihydroxynaphthalene : TCNQ April 15, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00033E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Arkalekha Mandal, Chris Erik Mohn, Carl Henrik Görbitz, Melania Rogowska, Ola NilsenIn this work, we have investigated the semiconducting properties of an unprecedented 1 : 1 π-stacked donor–acceptor cocrystal of 1,5-dihydroxynaphthalene (DHN) as the […]Arkalekha Mandal
- Construction of an organic cage-based porous ionic liquid using an aminal tying strategy April 1, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00004A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aiting Kai, Austin Mroz, Kim E. Jelfs, Andrew I. Cooper, Marc A. Little, Rebecca L. GreenawayAn organic cage-based porous ionic liquid (PIL) was constructed by functionalising a reduced cage core with ionic […]Aiting Kai
- Transfer learning accelerated discovery of conjugated oligomers for advanced organic photovoltaics March 30, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00188E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Siyan Deng, Jing Xiang Ng, Shuzhou LiTransfer learning followed by density functional theory accelerates material discovery of conjugated oligomers for high-efficiency organic photovoltaic materials.To cite this article before page numbers are assigned, […]Siyan Deng
- Stable n-type organic small-molecule conductor enabled by chemically doped ternary components March 20, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00192C, PaperBohan Zhou, Ziting Zhong, Runshi Wu, Wenzhao Xiong, Huawei Hu, Anlian Pan, Dafei Yuan, Xiaozhang ZhuThe ternary blends of 2DQTT-o, N-DMBI, and PEO exhibit significant enhancements in the n-type doping efficiency and stability.To cite this article before page numbers are assigned, use the DOI form of citation […]Bohan Zhou
- A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials February 20, 2025Mol. Syst. Des. Eng., 2025, 10,264-278DOI: 10.1039/D4ME00177J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Daseul Jang, Yu-Tai Wong, LaShanda T. J. KorleyThis paper highlights a bioinspired approach to engineering water-responsive materials via a diverse array of self-assembled nanostructures.The content of this RSS Feed (c) The Royal Society […]Daseul Jang
- Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping February 5, 2025Mol. Syst. Des. Eng., 2025, 10,298-313DOI: 10.1039/D4ME00198B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jacob I. MonroeBackmappings of protein sidechains exposing exact probability densities of generated configurations enable reweighting with protein force fields. Though trained models produce low-energy configurations, reweighting remains unexpectedly challenging.The content of this RSS […]Jacob I. Monroe
- Molecular analysis and design using generative artificial intelligence via multi-agent modeling January 24, 2025Mol. Syst. Des. Eng., 2025, 10,314-337DOI: 10.1039/D4ME00174E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Isabella Stewart, Markus J. BuehlerWe report the use of a multiagent generative artificial intelligence framework, the X-LoRA-Gemma large language model (LLM), to analyze, design and test molecular design.The content of this RSS Feed […]Isabella Stewart
- The pivotal role of the carbonyl group in methoxy chalcones: comprehensive analyses of the structure and computational insights into binding affinity towards monoamine oxidase enzymes January 23, 2025Mol. Syst. Des. Eng., 2025, 10,236-263DOI: 10.1039/D4ME00135D, PaperKeshav Kumar Harish, Hussien Ahmed Khamees, Keerthikumara Venkatesha, Omantheswara Nagaraja, Mahendra MadegowdaChalcone scaffolds having carbonyl groups with conjugated double bonds are promising monoamine oxidase inhibitors. Structural and computational studies reveal their potential to regulate brain neurotransmitters and promote emotional well-being.The content of this RSS Feed (c) The Royal […]Keshav Kumar Harish
- Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field January 22, 2025Mol. Syst. Des. Eng., 2025, 10,279-287DOI: 10.1039/D4ME00171K, PaperZiran Bao, Tongzhou Shen, Kai Lu, Linan ZhangThe micro-grooves on the polymer surface forms an internal channel under a thermoelectric coupling field.The content of this RSS Feed (c) The Royal Society of ChemistryZiran Bao
- Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization January 16, 2025Mol. Syst. Des. Eng., 2025, 10,288-297DOI: 10.1039/D4ME00165F, PaperMd. Sahadat Hossain, Shirin Akter Jahan, Dipa Islam, Umme Sarmeen Akhtar, Samina AhmedA certain amount of Aloe vera plant extract can be used to tune the size and shape of nano-hydroxyapatites.The content of this RSS Feed (c) The Royal Society of ChemistryMd. Sahadat Hossain
- Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment April 24, 2025
