RSC – Mol. Syst. Des. Eng. latest articles- Biodegradable Glucosamine-Amino Acid-Based Ionic Liquids as Efficient Water-Based Lubricant Additives for Green Tribological Chemistry May 22, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00036J, PaperJing Yang, Xiao Liu, ChongYun Sun, Qiang Chen, PingXia Guo, Kai Feng, Meirong Cai, Feng ZhouWater-based lubricants demonstrate significant development potential in machining and automotive manufacturing industries owing to their environmentally friendly, safety profile, and ease of cleaning. In this study, two eco-friendly amino acid-based...The content of […]Jing Yang
- DynaMate: leveraging AI-agents for customized research workflows May 21, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00062A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Orlando A. Mendible-Barreto, Misael Díaz-Maldonado, Fernando J. Carmona Esteva, J. Emmanuel Torres, Ubaldo M. Córdova-Figueroa, Yamil J. ColónDevelopments related to large language models (LLMs) have deeply impacted everyday activities and offer the […]Orlando A. Mendible-Barreto
- Bioinspired design rules for flipping across the lipid bilayer from systematic simulations of membrane protein segments May 8, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00032G, PaperByungUk Park, Reid C. Van LehnWe employ atomistic molecular dynamics simulations to investigate the flipping of truncated segments of EmrE and find that a membrane-exposed charged glutamate residue at the center of the N-terminal helix lowers the energetic barrier for flipping.To cite this article before page numbers […]ByungUk Park
- Flame Growth of Nickel-based Cocatalyst for Efficient Solar Water Splitting of BiVO4 Photoanode May 5, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00006H, PaperHaohua Wang, Youyi Su, Xiangui Pang, Ming Zhang, Wufang Wang, Pingping Yang, Xinxin Lu, Jiale XieThe low charge separation efficiency and slow water oxidation kinetics of bismuth vanadate (BiVO4, BVO) limit its performance for solar water splitting. Here, a flame growth method has been developed...The content of […]Haohua Wang
- Quantum chemical screening of eutectic solvent components for insights into CO2 complexation mechanisms May 1, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00034C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Stephen P. Vicchio, Osasumwen J. Ikponmwosa, Rachel B. GetmanDifferent eutectic solvent components are simulated to understand the thermodynamics associated with the different, potential CO2 complexation pathways.To cite this article before page numbers […]Stephen P. Vicchio
- Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment April 24, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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 J. Pochan, Jeffery G. Saven, Kristi L. KiickDifferent simulation approaches have been applied to understanding and predicting key features of the solution behavior of […]Bin Wang
- Designing a multi-epitope vaccine targeting UPF0721 of meningitis-causing Salmonella enterica serovar Typhimurium strain L-4126 by utilizing immuno-informatics and in silico approaches April 21, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00027K, PaperElham Mohammed Khatrawi, Syed Luqman Ali, Syed Yasir Ali, Aigul Abduldayeva, Alaa S. AlhegailiA multi-epitope vaccine targeting UPF0721 of Salmonella enterica was designed using immunoinformatics and molecular simulations, offering a promising strategy against meningitis-causing bacterial infections.To cite this article before page numbers are assigned, use the DOI […]Elham Mohammed Khatrawi
- Transfer learning accelerated discovery of conjugated oligomers for advanced organic photovoltaics March 30, 2025Mol. Syst. Des. Eng., 2025, 10,413-423DOI: 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.The content of this RSS Feed (c) The Royal Society […]Siyan Deng
- Stable n-type organic small-molecule conductor enabled by chemically doped ternary components March 20, 2025Mol. Syst. Des. Eng., 2025, 10,357-363DOI: 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.The content of this RSS Feed (c) The Royal Society of ChemistryBohan Zhou
- Mesoscale modelling of polymer-mediated adhesion: application to tack tests March 11, 2025Mol. Syst. Des. Eng., 2025, 10,394-412DOI: 10.1039/D4ME00199K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aristotelis P. Sgouros, Stefan Knippenberg, Anthony Bocahut, Phillip M. Rauscher, Ben Sikora, Stefano Caputo, Hee-Sung Choi, Vincent Finsy, Maxime Guillaume, Doros N. TheodorouComputational models of polymer adhesion reveal how pulling speed, interfacial kinetics […]Aristotelis P. Sgouros
- Investigating structural biophysical features for antigen-binding fragment crystallization via machine learning March 4, 2025Mol. Syst. Des. Eng., 2025, 10,377-393DOI: 10.1039/D4ME00187G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Krishna Gopal Chattaraj, Joana Ferreira, Allan S. Myerson, Bernhardt L. TroutCrystal-site and non-crystal-site residues in crystal interfaces are classified using machine learning and in silico modeling to identify key structural physicochemical features influencing […]Krishna Gopal Chattaraj
- Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks March 4, 2025Mol. Syst. Des. Eng., 2025, 10,345-356DOI: 10.1039/D4ME00203B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Rodrigo P. Ferreira, Rui Ding, Fengxue Zhang, Haihui Pu, Claire Donnat, Yuxin Chen, Junhong ChenImproving the sensitive and selective detection of analytes in a variety of applications requires accelerating the rational design of […]Rodrigo P. Ferreira
- The preparation of flame-retardant materials with complex shapes based on a dual-modulus network strategy March 4, 2025Mol. Syst. Des. Eng., 2025, 10,364-376DOI: 10.1039/D4ME00140K, PaperXiaoyu Dong, Lingyu Xu, Jiawei Li, Qiangkun Zhang, Zhongjun Cheng, Zhimin Xie, Hanyu Ma, Dongjie Zhang, Yuyan LiuA rigid flame-retardant material with complex shapes was developed via sequential curing of a dual-modulus network, overcoming conventional molding limitations and expanding application potential.The content of this RSS Feed (c) The […]Xiaoyu Dong
- Biodegradable Glucosamine-Amino Acid-Based Ionic Liquids as Efficient Water-Based Lubricant Additives for Green Tribological Chemistry May 22, 2025
