Molecular Systems Design & Engineering
@msde.rsc.org
Molecular engineering journal from the @roysocchem.bsky.social and IChemE. 🌐 Website: rsc.li/msde-journal Published by @rsc.org
We're delighted to announce that @wanglabuiuc.bsky.social has been selected as the winner of the 2026 Biomaterials Science Lectureship! Read more about Hua's research on our blog 👉 blogs.rsc.org/bm/2026/05/0... Congratulations to Hua and thank you to everyone who submitted nominations!
We are delighted to announce that Eva Blasco @blascolab.bsky.social (Heidelberg University) has been awarded the 2026 Polymer Chemistry Lectureship! Don't miss our interview with Eva where we discuss his research in more detail 👉 blogs.rsc.org/py/2026/04/3... Please join us in congratulating Eva!🏆
🧪 New themed collection in #MSDE: Molecular Bioengineering From AI-designed molecules to advanced biomaterials and drug delivery systems, explore how molecular-level engineering is shaping the future of bioengineering. 🔗 pubs.rsc.org/en/journals/...
New in #MSDE 🧪 A molecular dynamics study reveals how associated gas content and mineral type control the distribution and mobility of confined shale oil at the nanoscale — offering new insight into shale reservoir behaviour. 🔗 doi.org/10.1039/D5ME...
Molecular insight into the occurrence characteristics of confined shale oil with associated gas
The occurrence state of shale oil in a nanoscale confined matrix of a shale reservoir significantly impacts reserve evaluation and exploitation. As an endogenous gas, associated gas markedly affects t...
doi.org
🎁 Season’s Reads from MSDE! Check out this exciting #OpenAccess paper for a festive read: Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks by Junhong Chen, Claire Donnat, Yuxin Chen et al Read the full paper here 👉 doi.org/10.1039/D4ME...
Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks
Improving the sensitive and selective detection of analytes in a variety of applications requires accelerating the rational design of field-effect transistor (FET) chemical sensors. Achieving high-per...
doi.org
I’m struck by the diversity of MSDE articles over the last year. As we enter our 10th anniversary, MSDE has truly become the home of molecular engineering research. We end the year with a themed collection celebrating Juan de Pablo and exciting plans for 2026 - Claire Adjiman, Editor-in-Chief 🎉
Molecular Systems Design & Engineering Home-A molecular engineering journal: Building and designing systems from the molecular level.<br/><br/>Editor-in-Chief: Claire S Adjiman<br/>Impa...
A molecular engineering journal: Building and designing systems from the molecular level.<br/><br/>Editor-in-Chief: Claire S Adjiman<br/>Impact factor: 3.2<br/>Time to first decision (peer reviewed on...
pubs.rsc.org
🧪New in MSDE! This study shows many atmospheric-water-harvesting studies misciting WHO and U.S. EPA drinking-water ion limits - urging for clearer, more rigorous reporting standards Great work by Brett L. Pollard, Luke A. Connal et al Read the full perspective article here 👉 doi.org/10.1039/D5ME...
WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines
Recent publications in reputable journals have frequently contained incorrect citations of World Health Organisation (WHO) and U. S. Environmental Protection Agency (EPA) guidelines and regulations, r...
doi.org
🧬Method Spotlight MD simulations to understand the mechanism behind the enhanced thermostability of BrCas12b variant🧪 Read this insightful #OpenAccess article by Janani Sampath et al, 'Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations' doi.org/10.1039/D5ME...
Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations
The thermal stability of CRISPR-Cas nucleases is a critical factor for their successful application in ‘one-pot’ diagnostic assays that utilize high-temperature isothermal amplification. To understand...
doi.org
🔙 #ThrowbackThursday 🧪 As we gear up for MSDE's last issue of 2025, let's revisit this #OpenAccess article from Issue 1 by Flavia Aleotti, et al, 'Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications'👉 doi.org/10.1039/D4ME...
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications
An efficient screening of azobenzene (AB) derivatives for Molecular Solar Thermal (MOST) applications based on ground state properties (energy stored per molecule and Z isomer stability) could be perf...
doi.org
Issue 11 of MSDE is now out🎃 Check out this cover article by Rui Zhang et al, 'Design of shape morphing of liquid crystal elastomers through pre-shaping methods' Read the full article here👉 doi.org/10.1039/D5ME...
Design of shape morphing of liquid crystal elastomers through pre-shaping methods
Responsive shape-changing materials with driven and spontaneous transitions have wide applications in biological systems, soft robots, artificial muscles, and consumer products. Among different shape-...
doi.org
Nanotech meets sustainability🧪 This MSDE article shows how nanotechnology-enhanced soft materials must be assessed end-to-end: production → use → disposal #molecularengineering Green synthesis + design for circularity = a big difference Great work by Imalka Munaweera et al. 👉 doi.org/10.1039/D5ME...
Lifecycle analysis of nanotechnology-enhanced soft materials in the circular economy
Nanotechnology-enhanced soft materials, ranging from polymers and gels to bio-based composites, offer improved functionality and durability across diverse sectors. As their use grows, assessing their ...
doi.org
In honour of the 2025 #NobelPrize in Chemistry, we’ve curated a collection of impactful articles from across RSC journals on metal–organic frameworks (MOFs) 🏆 Free to read until the end of November 👉 pubs.rsc.org/en/jour...
We were delighted to recently sponsor two poster prizes at the Molecular Engineering MRes final presentations at Imperial College London. Congratulations to Julien Alary for winning best presentation and Viveka Sivakaran for winning best poster! #MSDE #MolecularEngineering
Don't miss "Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation" by Francis Klincewicz, Subhash Kalidindi, Siyuan Liu, Kritee Sangroula and LaShanda T. J. Korley Read the #OpenAccess paper here 👇 pubs.rsc.org/en/content/a...
Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation
There exist numerous opportunities to design stimuli-responsive bilayer hydrogels for enhanced actuation using simple and robust techniques. Specifically, digital light processing (DLP) 3D printing of...
pubs.rsc.org
Do you want to stay ahead of developments in AI and learn first-hand experiences of applying them in your chemistry work? Join leading experts to discuss best practice tips for working across disciplines. Register now: https://rsc.li/4m2xzOU #ChemSky
Don't miss "Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics" by Kuldeep Singh, Akshpreet Kaur, Preetika Sharma and Gaurav Sapra Featured on the back cover of issue 9 of MSDE pubs.rsc.org/en/content/a...
Featured #OnTheCover of the latest issue of MSDE "Discovery of metal–organic frameworks for inverse CO2/C2H2 separation by synergizing molecular simulation and machine learning" by Daohui Zhao, Mao Wang, Zhiming Zhang and Jianwen Jiang Read the full paper here pubs.rsc.org/en/content/a...
Don't miss "Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions" by Jose F. Menacho-Abanto, Ubaldo M. Córdova-Figueroa and Ronal A. DeLaCruz-Araujo Featured #OnTheCover of issue 9 doi.org/10.1039/D5ME...
We have now published our 'Outstanding Reviewers for Molecular Systems & Engineering in 2024' Editorial! You can read the Editorial here: pubs.rsc.org/en/content/a... Thank you to all of our reviewers for helping to preserve quality and integrity in our literature. 🧪 #MolecularSystemsEngineering
New screening method for carbon capture materials: Combines DFT + PC-SAFT to evaluate adsorbents in process context, not just by properties. Tested on a cement plant case—shows how modelling + optimisation can guide smarter material choices. 🔗 doi.org/10.1039/D4ME...
Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT
Adsorption-based processes are showing substantial potential for carbon capture. Due to the vast space of potential solid adsorbents and their influence on the process performance, the choice of the m...
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Spider silk–inspired materials that stiffen when wet? This new bio-based composite jumps from 70 to 400 MPa with moisture. "A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials" by LaShanda Korley & co. 🔗 doi.org/10.1039/D4ME...
A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials
Inspired by a diverse array of hierarchical structures and mechanical function in spider silk, we leverage building blocks that can form non-covalent interactions to develop mechanically-tunable and w...
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Check out this recent work by Yamil J. Colón & co. DynaMate is a modular AI framework that automates molecular research workflows—from setup to analysis. Built in Python, it’s flexible, customizable, and designed to save scientists time. 📖 pubs.rsc.org/en/content/a...
DynaMate: leveraging AI-agents for customized research workflows
Developments related to large language models (LLMs) have deeply impacted everyday activities and are even more significant in scientific applications. They range from simple chatbots that respond to ...
pubs.rsc.org
Don't miss this #OpenAccess paper by Camille Bilodeau & co! PepMNet predicts peptide properties from atomic structures—no human-crafted features needed. Great for non-natural peptides and complex mods. A big win for drug discovery. 📖 pubs.rsc.org/en/content/a...
PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representations
Peptides are a powerful class of molecules that can be applied to a range of problems including biomaterials development and drug design. Currently, machine learning-based property prediction models f...
pubs.rsc.org
👨🔬 Adsorption in soft porous coordination polymers How do flexible linkers affect gas adsorption? This recent paper uses molecular simulations to uncover stable adsorption states in SPCPs—key for gas storage and separation. 🔗 doi.org/10.1039/D4ME... #MSDE #PorousMaterials #GasStorage
Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles
Soft porous coordination polymers (SPCPs) are flexible porous materials comprised of metal–organic polyhedrons (MOPs) connected by organic linkers, with potential in adsorption applications. We perfor...
doi.org
🧪 Liquid-crystalline ion conductors Self-assembling smectic phases + lithium salts = 2D ion highways ⚡️ A recent study designs nanostructured electrolytes using carbonate-based liquid crystals - promising for quasi-solid-state batteries. 🔗 doi.org/10.1039/D4ME... #MSDE #Electrolytes #MaterialsDesign
Nanostructured liquid-crystalline ion conductors based on linear carbonate moieties: effects of oligooxyethylene and alkylene spacers on self-assembled properties and ionic conductivities
We here report rodlike liquid-crystalline (LC) molecules consisting of bicyclohexyl and linear carbonate moieties connected through flexible spacers for the development of nanostructured ion-conductiv...
doi.org
A new multi-epitope vaccine design targets drug-resistant Salmonella 🧫 Abduldayeva et al. use immunoinformatics to model a stable, immunogenic construct against meningitis-causing strains. 🔗 doi.org/10.1039/D5ME... #VaccineDesign #ComputationalBiology
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
Salmonellae, which pose a significant global health threat, cause a range of infections, including gastroenteritis and, in severe cases, meningitis, particularly in immunocompromised individuals. The ...
doi.org
New insights into how protein segments flip across lipid bilayers! 🧬 Park & Van Lehn use simulations to reveal how marginal hydrophobicity and charged residues guide membrane translocation - paving the way for smarter peptide design. 🔗 doi.org/10.1039/D5ME... #MembraneBiophysics #SyntheticBiology
Bioinspired design rules for flipping across the lipid bilayer from systematic simulations of membrane protein segments
The orientation of integral membrane proteins (IMPs) with respect to the membrane is established during protein synthesis and insertion into the membrane. After synthesis, IMP orientation is thought t...
doi.org
We've collated all our recent #OpenAccess content into one place for easy access! Find the full collection here 👉 pubs.rsc.org/en/journals/...
Featured #OnTheCover of issue 7... "Vasoactive intestinal peptide amphiphile micelle material properties influence their cell association and internalization" by Xiaofei Wang, Bret D. Ulery, & co! Read the #OpenAccess paper here 👉 pubs.rsc.org/en/content/a...
