-
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-04-16 Arghya Basu, Sandeep Kumar Dey
Selective 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 among researchers to develop molecular systems to achieve this challenging goal. Selective sulfate separation from aqueous nuclear waste media with high nitrate concentration and from seawater
-
The fabrication of the photothermal antibacterial platform for bacterial infectious skin wound healing: A review Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-04-15 Mei Han, Wenjing Sun, Yi Chen, Hongbin Li
Antibiotics 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 a new opportunity for the prevention and control of bacterial infection. The preparation of photothermal antibacterial platform for bacterial infection wound is very important. In recent years, photothermal
-
Biobased Copoly(acetal-triazole)s with Tunable Degradable Properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-04-10 Colleen Scott, Joseph Daniels, Guery Saenz
Plastics are ubiquitous and essential to our society. Unfortunately, they contribute to environmental pollution due to their lack of degradation upon disposal. Here, we describe some model polymers that were used to demonstrate controlled degradation under environmental conditions (pH 7). The polymers were made from a 7:3 ratio of hydroquinone (HQA) and terephthalate (TPhA) alkyne derivatives with
-
DNA Nanostar Structures with Tunable Auxetic Properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-04-09 Yancheng Du, Ruixin Li, Anirudh Madhavacharyula, Alexander Swett, Jong Hyun Choi
Auxetic structures are unique with a negative Poisson’s ratio. Unlike regular materials, they response to external loading with simultaneous expansion or compression in all directions, rendering powerful properties advantageous in diverse applications from manufacturing to space engineering. The auxetic behaviors are determined by structural design and architecture. Such structures have been discovered
-
Design and engineering of an artificial disulfide bond in human cytochrome c to regulate the protein structure and function Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-04-08 Yan-Yan Li, Yu Feng, Lu Yu, Shuang-Shuang Long, Shu-Qin Gao, Ying-Wu Lin
-
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 Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-28 Hossein Roohi, Tahereh Pouryahya
-
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-25 Liying Liu, Henry R. Tinker, Yusheng Wu, Jiaqi Lv, Laishi Li, Yingjiao Fang, Yuhan Wu, Yang Xu
-
Effect of computationally designed fragment-based analogs on the RBD–ACE2 complex of the SARS-CoV-2 P.1 variant Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-19 Surabhi Lata, Mohd. Akif
The binding of the receptor binding domain (RBD) of spike protein to the human ACE2 receptor is the primary step in the SARS-CoV-2 infection process. Spike protein has been an important therapeutic target. Emerging variants of SARS-CoV-2 have been imposing a significant challenge. Variants, especially with mutations on the RBD of spike protein, provide enhanced affinity towards the hACE2 receptor compared
-
Engineering the interaction of short antimicrobial peptides with bacterial barriers Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-19 Costanza Montis, Elisa Marelli, Francesco Valle, Francesca Baldelli Bombelli, Claudia Pigliacelli
-
Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF) Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-19 Pricilla Matseketsa, Donovan Mafukidze, Lahiru Pothupitiya, Udo P. Otuonye, Yasemin Çimen Mutlu, Boris B. Averkiev, Tendai Gadzikwa
-
Optimization of chondroitin production in E. coli using genome scale models Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-14 Márcia R. Couto, Joana L. Rodrigues, Adelaide Braga, Oscar Dias, Lígia R. Rodrigues
Chondroitin is a natural occurring glycosaminoglycan with applications as a nutraceutical and pharmaceutical ingredient and can be extracted from animal tissues. Microbial chondroitin-like polysaccharides emerged as a safer and more sustainable alternative source. However, chondroitin titers using either natural or recombinant microorganisms are still far from meeting the increasing demand. The use
-
Formation mechanism of anisotropic gelatin hydrogel by self-assembly on oriented templates Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-14 Kohei Kawaguchi, Tamaki Maeda, Syuuhei Komatsu, Yoshihiro Nomura, Kazuki Murai
-
A physics-inspired approach to the understanding of molecular representations and models Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-01 Luke Dicks, David E. Graff, Kirk E. Jordan, Connor W. Coley, Edward O. Pyzer-Knapp
-
Cancer-targeting gold-decorated melanin nanoparticles for in vivo near-infrared photothermal therapy Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-29 Ghasidit Pornnoppadol, Soojeong Cho, Jeong Heon Yu, Shin-Hyun Kim, Yoon Sung Nam
-
Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-26 Chathumini Samarawickrama, Sebastian Pöhlker, Paul White, Ivan Cole, Patrick Keil
-
Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-26 Andre Nicolai Petelski, Tamara Bundrea, Nélida María Peruchena
-
Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-20 Sulbha Kumari, Subrata Chattopadhyay
-
Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-20 Changwei Liu, Congtao Wen, Zekai Zhang, Yuxin Chen, Huachao Yang, Jia-hui Li, Cheng Lian, Honglai Liu
-
Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-20 Xiyu Song, Mingda Li, Chuang Dai, Jingyi Li, Yu Wang, Aiqin Hou, Hongfei Qian
-
3-Perfluoroalkylated fluorescent coumarin dyes: rational molecular design and photophysical properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-14 Ayano Ikemura, Yukiko Karuo, Yuki Uehashi, Tomohiro Agou, Masahiro Ebihara, Yasuhiro Kubota, Toshiyasu Inuzuka, Masaaki Omote, Kazumasa Funabiki
-
Enhancing osteogenic differentiation of mesenchymal stem cells seeded on a polycaprolactone/MoS2 nanofibrous scaffold through electrical stimulation Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-13 Elahe Amiri, Mehrdad Khakbiz, Behnaz Bakhshandeh, Nika Ranjbar, Javad Mohammadnejad
-
Impact of composition ratio of donor and acceptor moieties in conjugated polymer: optical and electrochemical properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-13 Shahjad, Asit Patra
-
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-05 Maxim Malyshev, Daria Guseva, Pavel Komarov
-
Single-atom cobalt encapsulated in carbon nanotubes as an effective catalyst for enhancing sulfur conversion in lithium–sulfur batteries Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-08 Khalida Abaid Samawi, Ekhlas Abd-Alkuder Salman, Hiba Ali Hasan, HassabAlla M. A. Mahmoud, Sura Mohammad Mohealdeen, G. Abdulkareem-Alsultan, Emilia Abdulmalek, Maadh Fawzi Nassar
-
Theoretical design of imprinted albumin against foodborne toxins Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-07 Polina M. Ilicheva, Elena S. Fedotova, Kirill Yu. Presnyakov, Vyacheslav S. Grinev, Pavel S. Pidenko, Natalia A. Burmistrova
-
Designing biphenanthridine-based singlet fission materials using computational chemistry Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-02 Keighlynn A. Veilleux, Georg Schreckenbach, David E. Herbert
-
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-18 Takahiro Ikeda, Yusei Kobayashi, Masashi Yamakawa
-
Mesoporous degradable chitosan-based monoliths: synthesis and applications toward water purification Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-05 Jyoti Devi Katiyar, Subrata Chattopadhyay
-
Tight-binding model describes frontier orbitals of non-fullerene acceptors Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-05 Vishal Jindal, Michael J. Janik, Scott T. Milner
-
On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-04 Nadeem Bashir, Anna S. Leathard, Madeline McHugh, Imogen Hoffman, Fahima Shaon, Jorge A. Belgodere, Annette F. Taylor, John A. Pojman
-
Simultaneous optimisation of shape and magnetisation of nanoparticles synthesised using a green bioinspired route Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-02 Laura Norfolk, Luc Dewulf, Mauro Chiacchia, Siddharth V. Patwardhan, Sarah S. Staniland
-
Recent advances in metal–organic frameworks for lubrication Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-02 Chenxia Wang, Mingan Zhou, Hao Cao, Hualin Lin, Sheng Han
-
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-18 Lauren M. Lopez, Quan Zhang, Orion Dollar, Jim Pfaendtner, Brent H. Shanks, Linda J. Broadbelt
-
Light-activation of molecular motors in polymersomes Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-14 Soumya Kanti Dawn, Stefanie Klisch, Gerald J. Schneider, Víctor García-López
-
Rational design of antimicrobial peptides: an optimization approach Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-12 Danush Sadasivam, Pranav Nambiar, Arnab Dutta, Debirupa Mitra
-
A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-06 Rence Painappallil Reji, Yuvaraj Sivalingam, Yoshiyuki Kawazoe, Surya Velappa Jayaraman
-
All-atom molecular dynamics simulation of structure, dynamics and mechanics of elastomeric polymer materials in a wide range of pressure and temperature Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-05 Sai Li, Hengheng Zhao, Tongkui Yue, Liqun Zhang, Yulong Chen, Jun Liu
-
CO2-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-05 Xiaoyan Pei, Wangyue Song, Yang Zhao, Zhiyong Li
-
Evolution of free volume elements in amorphous polymers undergoing uniaxial deformation: a molecular dynamics simulations study Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-28 Brendan Wernisch, Mohammed Al Otmi, Egan Beauvais, Janani Sampath
-
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO2 Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-23 Chao Li, Fengchuan Guo, Zongxin Li, Naipu He, Wen Li, Xuerui Zhao
-
3D interconnected N-doped graphene architecture encapsulated with oxygen-deficient TiO2 nanotube array: synergism of oxygen vacancy and carbon materials on enhanced sulfur conversion and catalytic activity of TiO2 nanotube array in Li–S batteries Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-23 Shaymaa Jabbar Abdulrazzaq
-
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-21 Akanksha Ashok Sangolkar, Rama Krishna Kadiyam, Ravinder Pawar
-
Tuning the photophysical and photo acidic properties of N-methyl-6-oxyquinolonium-based ionic liquid dyes: the role of solvent and substitution effects investigated by a TD-D3-DFT approach Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-14 Somayeh Hosseini, Hossein Roohi
-
Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-07 Ihor M. Tkachenko, Yuriy I. Kurioz, Ruslan M. Kravchuk, Alexander L. Tolstov, Anatoliy V. Glushchenko, Vassili G. Nazarenko, Valery V. Shevchenko
-
Cation/anion-exchange mode switching chromatography utilizing pH-responsive mixed charge polymer-modified silica beads Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-03 Taisei Kaku, Koichi Deura, Tomoka Yoshii, Daniel Citterio, Yuki Hiruta
-
Designing polyurethane-based microcapsules with tailored swelling behaviours for enhanced oil recovery Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-02 Tongyi Wang, Yongsheng Liu, Jiawei Li, Jun Zhang, Jian Hou, Youguo Yan, Xiao Wang
-
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-01 Zhong-Rui Lan, Jiang-Yang Shao, Yu-Wu Zhong
-
Inhibitory behaviour and adsorption stability of benzothiazole derivatives as corrosion inhibitors towards galvanised steel Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-30 Qiushi Deng, José María Castillo-Robles, Ernane de Freitas Martins, Pablo Ordejón, Jan-Niclas Gorges, Philipp Eiden, Xiao-Bo Chen, Patrick Keil, Ivan Cole
-
Bis-ferrocenyl-hydrazide metal complexes: studying electronic functional groups as newly potent homogeneous photocatalysts for C(sp3)–H and C(sp2)–H bond oxidation utilizing visible light condition Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-30 Mohammad Bashiri, Mona Hosseini-Sarvari, Sara Fakhraee
-
Theoretical insights into the compatibility of template-monomer-crosslinker-solvent for cortisol molecularly imprinted polymer pre-polymerization Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-25 Victoria T. Adeleke, Oluwakemi Ebenezer, Madison Lasich, Samuel M. Mugo
-
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-20 Yuuki Ishiwatari, Takahiro Yokoyama, Tomoya Kojima, Taisuke Banno, Noriyoshi Arai
-
Rational design of water-harvesting hydrogels Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-20 Moki K. Thanusing, Peidong Shen, Brett L. Pollard, Luke A. Connal
-
Mesoscale artificial synthesis of conjugated microporous polymers Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-12 Catherine Mollart, Bartosz Ciborowski, Abbie Trewin
-
Facile and eco-friendly synthesis of hydrogen bonding-rich bio-based bisbenzoxazine resins with low surface free energy, strong adhesion strength and high thermal stability Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-17 Yin Lu, Nan Li, Yaliang Peng, Mohamed Gamal Mohamed, Shiao-Wei Kuo, Kan Zhang
-
Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-10 Pooja Sahu, Sk. Musharaf Ali
-
In silico identification of novel PqsD inhibitors: promising molecules for quorum sensing interference in Pseudomonas aeruginosa Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-25 Tatiana F. Vieira, Nuno M. F. S. A. Cerqueira, Manuel Simões, Sérgio F. Sousa
-
Early detection of SARS-CoV-2 with functionalized gold and molecularly imprinted polymeric nanoparticles: a mini review Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-15 Pankaj Singla, Harpreet Kaur, Saweta Garg, Navalpreet Kaur, Francesco Canfarotta, Rakesh Kumar Mahajan, Marloes Peeters
-
Bio-inspired dry adhesive pads using multi-walled carbon nanotube/polydimethylsiloxane composites for efficient wafer transfer robot arms in smart factories Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-14 Bom Lee, Young Chun Ko, Simon Kim, Su Eon Lee, Ho Jun Jin, Dong Joon Chang, Min-Ho Park, Bong Hoon Kim
-
Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay? Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-13 Patrizia Janković, Marko Babić, Marko Perčić, Ana S. Pina, Daniela Kalafatovic
-
Steric effects stabilize reverse micelle domains in supercritical CO2 by determined conformation: restrictions of water and cations Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-12 Huiwen Sun, Meng Wang, Pan Wang, Muhan Wang