RSC – Mol. Syst. Des. Eng. latest articles- A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media April 15, 2024Mol. Syst. Des. Eng., 2024, Accepted ManuscriptDOI: 10.1039/D4ME00031E, Review ArticleArghya Basu, Sandeep Kumar DeySelective and efficient removal of sulfate from aqueous solution having a high concentration of other competing ions is an important aspect of separation science technology and has attracted considerable attention...The content of this RSS Feed (c) The Royal Society of ChemistryArghya Basu
- The fabrication of the photothermal antibacterial platform for bacterial infectious skin wound healing: A review April 14, 2024Mol. Syst. Des. Eng., 2024, Accepted ManuscriptDOI: 10.1039/D4ME00010B, Review ArticleMei Han, Wenjing Sun, Yi Chen, Hongbin LiAntibiotics are currently the main strategy to treat bacterial infections, but they can cause bacterial resistance, and it is urgent to solve this problem. The emergence of photothermal therapy provides...The content of this RSS Feed (c) The Royal Society […]Mei Han
- Biobased copoly(acetal-triazole)s with tunable degradable properties April 9, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00005F, PaperJoseph C. Daniels, Guery Saenz, Colleen N. ScottEnhanced degradation of acetal-containing polymers in environmental conditions.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 ChemistryJoseph C. Daniels
- DNA nanostar structures with tunable auxetic properties April 8, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D3ME00202K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yancheng Du, Ruixin Li, Anirudh S. Madhvacharyula, Alexander A. Swett, Jong Hyun ChoiA nanoscale metastructure with tunable auxetic properties is constructed with DNA origami. This DNA nanostar structure can reconfigure in two […]Yancheng Du
- Design and engineering of an artificial disulfide bond in human cytochrome c to regulate the protein structure and function April 7, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D3ME00196B, PaperYan-Yan Li, Yu Feng, Lu Yu, Shuang-Shuang Long, Shu-Qin Gao, Ying-Wu LinAn artificial disulfide bond was rationally constructed in human cytochrome c (hCyt c) via double mutations (A51C/G77C), which weakened the coordination of Met80 to the heme iron and enhanced the peroxidase activity of hCyt c.To cite […]Yan-Yan Li
- Tuning the photophysical properties of ESIPT active unsymmetrical azine dyes by the change in the substituent and solvent: TD-PBE0 and TD-CAM-B3LYP studies March 28, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00039K, PaperHossein Roohi, Tahereh PouryahyaThe photophysical properties of the designed ESIPT active as well as donor–acceptor structured unsymmetrical azine dyes L1–L5 were investigated at PBE0/6-31++G(d,p) and CAM-B3LYP/6-31++G(d,p) levels of theory in the gas phase and solvent media.To cite this article before page numbers are assigned, use the DOI […]Hossein Roohi
- Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries March 25, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00007B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Liying Liu, Henry R. Tinker, Yusheng Wu, Jiaqi Lv, Laishi Li, Yingjiao Fang, Yuhan Wu, Yang XuPhysalis alkekengi L. husk-derived hard carbon is firstly investigated as the anode of sodium-ion batteries and […]Liying Liu
- Effect of computationally designed fragment-based analogs on the RBD–ACE2 complex of the SARS-CoV-2 P.1 variant March 19, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D3ME00193H, PaperSurabhi Lata, Mohd. AkifModulation of the RBD–ACE2 complex formation and perturbation in their interface by the designed analogs.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 ChemistrySurabhi Lata
- Engineering the interaction of short antimicrobial peptides with bacterial barriers March 19, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00021H, Minireview Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Costanza Montis, Elisa Marelli, Francesco Valle, Francesca Baldelli Bombelli, Claudia PigliacelliDesigning short antimicrobial peptides and tuning their interaction with bacterial barriers.To cite this article before page numbers are assigned, use the DOI […]Costanza Montis
- Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF) March 19, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D3ME00185G, CommunicationPricilla Matseketsa, Donovan Mafukidze, Lahiru Pothupitiya, Udo P. Otuonye, Yasemin Çimen Mutlu, Boris B. Averkiev, Tendai GadzikwaThe reactivity of hydroxyl-bearing MOF linkers with isocyanates is influenced by their mutual confinement with amine-bearing linkers within the pores of the framework.To cite this article before page numbers are assigned, […]Pricilla Matseketsa
- Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes February 26, 2024Mol. Syst. Des. Eng., 2024, 9,345-351DOI: 10.1039/D4ME00008K, PaperAndre Nicolai Petelski, Tamara Bundrea, Nélida María PeruchenaThree key design elements improve the binding strength of trimeric rosettes: the direction of hydrogen bonds, the addition of groups with inductive effects, and the presence of ambifunctional intramolecular hydrogen bonds between the substituents.The content of this RSS Feed (c) The […]Andre Nicolai Petelski
- 3-Perfluoroalkylated fluorescent coumarin dyes: rational molecular design and photophysical properties February 14, 2024Mol. Syst. Des. Eng., 2024, 9,332-344DOI: 10.1039/D4ME00006D, PaperAyano Ikemura, Yukiko Karuo, Yuki Uehashi, Tomohiro Agou, Masahiro Ebihara, Yasuhiro Kubota, Toshiyasu Inuzuka, Masaaki Omote, Kazumasa FunabikiThe photochemical properties of a coumarin derivative with a promising electron-withdrawing fluoroalkyl group at the 3-position in solution and in the crystal were investigated in detail.The content of this RSS Feed […]Ayano Ikemura
- Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation February 5, 2024Mol. Syst. Des. Eng., 2024, 9,409-422DOI: 10.1039/D3ME00176H, PaperMaxim Malyshev, Daria Guseva, Pavel KomarovA method for controlling the distribution and orientation of 2D fillers in the copolymer matrix is presented.The content of this RSS Feed (c) The Royal Society of ChemistryMaxim Malyshev
- Designing biphenanthridine-based singlet fission materials using computational chemistry February 2, 2024Mol. Syst. Des. Eng., 2024, 9,423-435DOI: 10.1039/D3ME00181D, PaperKeighlynn A. Veilleux, Georg Schreckenbach, David E. HerbertA systematic search for novel singlet fission materials based on the recently synthesized 6,6′-biphenanthridine (biphe) framework is reported, utilizing a straightforward computational approach.The content of this RSS Feed (c) The Royal Society of ChemistryKeighlynn A. Veilleux
- Tight-binding model describes frontier orbitals of non-fullerene acceptors January 5, 2024Mol. Syst. Des. Eng., 2024, 9,382-398DOI: 10.1039/D3ME00195D, PaperVishal Jindal, Michael J. Janik, Scott T. MilnerHOMO and LUMO of conjugated molecules as superposition of HOMO and LUMO of individual moieties.The content of this RSS Feed (c) The Royal Society of ChemistryVishal Jindal
- Mesoporous degradable chitosan-based monoliths: synthesis and applications toward water purification January 5, 2024Mol. Syst. Des. Eng., 2024, 9,399-408DOI: 10.1039/D3ME00180F, PaperJyoti Devi Katiyar, Subrata ChattopadhyayA synthetic strategy is presented for the preparation of degradable chitosan based functional porous polymer monoliths with tunable surface area, which are capable to efficiently remove multiple pollutants from water.The content of this RSS Feed (c) The Royal Society of ChemistryJyoti Devi Katiyar
- On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation January 4, 2024Mol. Syst. Des. Eng., 2024, 9,372-381DOI: 10.1039/D3ME00138E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Nadeem Bashir, Anna S. Leathard, Madeline McHugh, Imogen Hoffman, Fahima Shaon, Jorge A. Belgodere, Annette F. Taylor, John A. PojmanA model was developed to help predict how enzymes can be used to temporally […]Nadeem Bashir
- Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors December 18, 2023Mol. Syst. Des. Eng., 2024, 9,352-371DOI: 10.1039/D3ME00162H, PaperLauren M. Lopez, Quan Zhang, Orion Dollar, Jim Pfaendtner, Brent H. Shanks, Linda J. BroadbeltThis work uses automated network generation, specifically the Python-based tool Pickaxe, for retrosynthetic planning towards making potential corrosion inhibitors from a pool of candidate bioprivileged molecules.The content of this RSS Feed (c) The Royal […]Lauren M. Lopez
- A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media April 15, 2024
