Molecular Systems Design & Engineering

🧪 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/...

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...

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...

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...

🎁 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...

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 🎉

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...

🧪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...

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...

🧬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...

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...

🔙 #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...

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-...

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...

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 ...

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...

Promotional graphic with text reading: Celebrating the 2025 Nobel Prize in Chemistry

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

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...

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...

ChemSpider webinar on AI in chemistry - join us on 23 September

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

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...

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...

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...

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...

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 ...

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...

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...

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...

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...

👨‍🔬 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

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...

🧪 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

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 ...

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

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...

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

Many congratulations Claire!

Investigating the design of macromolecular-based inks for two-photon 3D laser printing Two-photon 3D laser printing (2PLP) is one of the most versatile methods for additive manufacturing of micro- to nano-scale objects with arbitrary geometries and fine features. With advancing technolo...

"Investigating the design of macromolecular-based inks for two-photon 3D laser printing" by Samantha O. Catt, Clara Vazquez-Martel and Eva Blasco

@blascolab.bsky.social

Read this #HOT article here 👉 pubs.rsc.org/en/content/a...

DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach Retrobiosynthesis tools harness the inherent promiscuities of enzymes for the de novo design of novel biosynthetic pathways to key small molecules. Many existing pathway search algorithms rely on exha...

"DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach" by Yash Chainani, Zhuofu Ni, Kevin M. Shebek, Linda J. Broadbelt and Keith E. J. Tyo

pubs.rsc.org/en/content/a...

Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks Phase separation in multicomponent mixtures is of significant interest in both fundamental research and technology. Although the thermodynamic principles governing phase equilibria are straightforward...

Featured in the collection...

"Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks" by Satyen Dhamankar, Shengli Jiang and Michael A. Webb

This paper was also marked as HOT by our editors and reviewers

pubs.rsc.org/en/content/a...

We've collated all our recent #OpenAccess content into one place for easy access!

Find the full collection here 👉 pubs.rsc.org/en/journals/...