RSC – Mol. Syst. Des. Eng. latest articles- The evolution of antifreeze proteins and the inspiration for the development of novel antifreeze materials June 29, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00045A, Review ArticleYihang Gao, Caixia Han, Jianjun WangUnderstanding how nature has evolved AFPs to adapt organisms to cold environments is crucial for guiding the design of novel antifreeze materials by human beings.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]Yihang Gao
- Re-engineering luminol: new frontiers in chemiluminescence chemistry June 19, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00065C, Review Article Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Amir M. AlsharabasyLuminol and its derivatives have emerged as powerful chemiluminescent agents with broad applications in biomedical diagnostics, forensic science, and environmental monitoring.To cite this article before page numbers are assigned, […]Amir M. Alsharabasy
- Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential June 18, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00048C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gustavo Chaparro, Erich A. MüllerApart for the case of noble gases, no single set of molecular force field parameters can simultaneously describe the fluid phase equilibria, transport, and solid transition properties of […]Gustavo Chaparro
- Grain boundaries in periodic vs. in aperiodic crystals composed of colloids with preferred binding angles June 17, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00076A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Robert F. B. Weigel, Michael SchmiedebergGrain boundaries for systems composed of patchy colloids with a periodic order and in aperiodic structures.To cite this article before page numbers are assigned, use the DOI […]Robert F. B. Weigel
- Computational screening analysis of iron zeolites for selectively capturing NOx and CO over H2O and CO2 June 15, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00003C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ioannis Karamanis, David Dell'Angelo, Hubert Monnier, Michael BadawiUnlocking the selective adsorption of NO, NO2 and CO in the presence of H2O and CO2 using iron zeolites: a systematic DFT screening of key […]Ioannis Karamanis
- Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation June 10, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00018A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Francis Klincewicz, Subhash Kalidindi, Siyuan Liu, Kritee Sangroula, LaShanda T. J. KorleyNanoclay enhances the actuation of thermally-responsive 3D-printed hydrogel bilayers.To cite this article before page numbers are assigned, use the DOI form […]Francis Klincewicz
- Origins of curvature in meso-tetra(4-sulfonatophenyl) porphine aggregation: molecular dynamics and electronic spectroscopy June 8, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00010F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Laura Baliulyte, Eimantas Urniezius, Vytautas Bubilaitis, Mindaugas Macernis, Lorenzo Cupellini, Darius AbramaviciusWe extended GAFF parameters for porphyrin macrocycles and obtained TPPS4 tetramers trajectories, which shows the emergence of global tetramer structure curling.To […]Laura Baliulyte
- Evaluating the density of organic compounds at variable temperatures by a norm descriptor-based QSPR model June 3, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00035A, PaperYueji Wang, Yu Gu, Qiaoyan Shang, Qingzhu Jia, Qiang Wang, Yin-Ning Zhou, Fangyou YanA robust QSPR model using norm indices is developed by MLR method to predict the density of organic compounds across a wide temperature range. Strict validation identifies extrapolation boundaries of the descriptors and ensures […]Yueji Wang
- The potential of microcrystalline cellulose-g-poly(itaconic acid) as α-tocopherol carrier material June 3, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00023H, PaperIkhsan Ibrahim, Rachmawati Rachmawati, Mia LedyastutiThe microcrystalline cellulose-graft-poly(itaconic acid) was synthesized to carry α-tocopherol.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 Society of ChemistryIkhsan Ibrahim
- DynaMate: leveraging AI-agents for customized research workflows May 21, 2025Mol. Syst. Des. Eng., 2025, 10,585-598DOI: 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 potential […]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, 10,567-584DOI: 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.The content of this RSS Feed (c) The […]ByungUk Park
- Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment April 24, 2025Mol. Syst. Des. Eng., 2025, 10,502-518DOI: 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 intrinsically […]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, 10,549-566DOI: 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.The content of this RSS Feed (c) The Royal Society of ChemistryElham Mohammed Khatrawi
- 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, 10,519-533DOI: 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 π-donor […]Arkalekha Mandal
- Vasoactive intestinal peptide amphiphile micelle material properties influence their cell association and internalization March 6, 2025Mol. Syst. Des. Eng., 2025, 10,534-548DOI: 10.1039/D4ME00167B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Xiaofei Wang, Agustin T. Barcellona, Fateme Nowruzi, Kambrie M. Brandt, Megan C. Schulte, Luke E. Kruse, Eric Dong, Adam G. Schrum, Esma S. Yolcu, Bret D. UlerySelf-assembled peptide amphiphile micelles act as nanostructured, […]Xiaofei Wang
- The evolution of antifreeze proteins and the inspiration for the development of novel antifreeze materials June 29, 2025
