RSC – Mol. Syst. Des. Eng. latest articles- A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials February 20, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, […]Daseul Jang
- Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping February 5, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article […]Jacob I. Monroe
- Molecular analysis and design using generative artificial intelligence via multi-agent modeling January 24, 2025Mol. Syst. Des. Eng., 2024, Accepted ManuscriptDOI: 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 X-LoRA-Gemma model, inspired […]Isabella Stewart
- Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization January 16, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]Md. Sahadat Hossain
- Retraction: Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study January 10, 2025Mol. Syst. Des. Eng., 2025, 10,167-167DOI: 10.1039/D5ME90004B, Retraction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Chioma B. Ubah, Martilda U. Akem, Innocent Benjamin, Henry O. Edet, Adedapo S. Adeyinka, Hitler LouisThe content of this RSS Feed (c) The Royal Society of ChemistryChioma B. Ubah
- Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks December 24, 2024Mol. Syst. Des. Eng., 2025, 10,89-101DOI: 10.1039/D4ME00168K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Satyen Dhamankar, Shengli Jiang, Michael A. WebbWe develop a physics-informed machine learning workflow that accelerates multicomponent phase-coexistence calculations on the number, composition, and abundance of phases. The workflow is demonstrated for systems described […]Satyen Dhamankar
- Extrapolative machine learning models for copolymers November 27, 2024Mol. Syst. Des. Eng., 2025, 10,158-166DOI: 10.1039/D4ME00123K, PaperIsrarul H. Hashmi, Himanshu, Rahul Karmakar, Tarak K. PatraML models extrapolate better when trained on large data sets.The content of this RSS Feed (c) The Royal Society of ChemistryIsrarul H. Hashmi
- Supramolecular charge transfer adducts of rare earth 3,5-dinitrobenzoates and diaminodurene: a new approach to increasing spin density in lanthanide complexes November 15, 2024Mol. Syst. Des. Eng., 2025, 10,143-157DOI: 10.1039/D4ME00124A, PaperPavel S. Koroteev, Andrey B. Ilyukhin, Vadim V. Minin, Zhanna V. Dobrokhotova, Natalia N. Breslavskaya, Elena N. Timokhina, Elena A. Ugolkova, Amgalanbaatar Baldansuren, Floriana Tuna, Nikolay N. EfimovSupramolecular complexes formed of Ln 3,5-dinitrobenzoates and diaminodurene are obtained, their paramagnetism caused by charge transfer is characterized.The content of this […]Pavel S. Koroteev
- Unveiling the influence of oxidation state and heavy atom effects in chalcogen group on boron centered D(X)BNA core: a computational study on RTP versus TADF November 7, 2024Mol. Syst. Des. Eng., 2025, 10,102-114DOI: 10.1039/D4ME00131A, PaperRamalingam Mahaan, Murugesan Panneerselvam, Luciano T. Costa, Aruljothy John BoscoThe effects of heavy atoms and oxidation states in chalcogen groups on D(X)BNA cores, combined with substitutions of weak and strong donors, led to the identification of potential TADF and RTP molecules among the 14 molecules.The content of this […]Ramalingam Mahaan
- DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach November 2, 2024Mol. Syst. Des. Eng., 2025, 10,129-142DOI: 10.1039/D4ME00118D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yash Chainani, Zhuofu Ni, Kevin M. Shebek, Linda J. Broadbelt, Keith E. J. TyoWe outline a method for synthetically generating negative data by considering alternative reaction centers on small-molecule substrates that are known […]Yash Chainani
- Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air November 1, 2024Mol. Syst. Des. Eng., 2025, 10,115-128DOI: 10.1039/D4ME00134F, PaperHemant Mittal, Ali Al Alili, Saeed M. Alhassan, Naved I. Malek, Md. Didarul IslamA xanthan gum-acrylamide desiccant with interconnected capillary channels was prepared and showed 1.38 g g−1 water adsorption at 90% RH and 25 °C, retaining 70% capacity over 20 cycles, proving its effectiveness as a salt-free […]Hemant Mittal
- A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials February 20, 2025
