Molecular Systems Design & Engineering
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msde.rsc.org
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
🧬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
November 19, 2025 at 3:10 PM
🔙 #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
November 13, 2025 at 3:15 PM
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
October 30, 2025 at 2:02 PM
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
October 24, 2025 at 11:06 AM
Reposted by Molecular Systems Design & Engineering
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...
October 8, 2025 at 1:35 PM
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
September 17, 2025 at 8:36 AM
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
September 16, 2025 at 12:32 PM
Reposted by Molecular Systems Design & Engineering
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
September 9, 2025 at 4:15 PM
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...
September 4, 2025 at 1:55 PM
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...
August 28, 2025 at 10:52 AM
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...
August 28, 2025 at 10:42 AM
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
August 14, 2025 at 2:33 PM
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...
doi.org
August 13, 2025 at 3:29 PM
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...
doi.org
August 13, 2025 at 3:28 PM
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
August 6, 2025 at 2:29 PM
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
August 6, 2025 at 2:28 PM
👨‍🔬 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
July 30, 2025 at 9:44 AM
🧪 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
July 30, 2025 at 9:41 AM
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
July 24, 2025 at 10:56 AM
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
July 24, 2025 at 10:54 AM
Many congratulations Claire!
Many congratulations to @msde.rsc.org Editor-in-Chief Claire Adjiman for receiving a prestigious Research Excellence Award at the World Congress of Chemical Engineering (WCCE) in Beijing this week! #chemsky #award
July 18, 2025 at 10:07 AM
We've collated all our recent #OpenAccess content into one place for easy access!

Find the full collection here 👉 pubs.rsc.org/en/journals/...
July 17, 2025 at 9:38 AM
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...
July 16, 2025 at 3:08 PM
Check out our collection of Open Access articles published in 2025! 🔓

All articles are published Gold Open Access and are completely free to read

pubs.rsc.org/en/journals/...
July 11, 2025 at 9:23 AM
Featured #OnTheCover of issue 7 of MSDE!

"Elucidating the role of charge transfer on semiconductor properties in a new donor–acceptor cocrystal 1,5-dihydroxynaphthalene : TCNQ" by Arkalekha Mandal, Chris Erik Mohn, Carl Henrik Görbitz, Melania Rogowska and Ola Nilsen

pubs.rsc.org/en/content/a...
July 7, 2025 at 2:42 PM