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Reposted by Molecular Systems Design & Engineering

Nanoscale Journals @nanoscale-journals.rsc.org · 1d

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...

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

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Molecular Systems Design & Engineering @msde.rsc.org · 22d

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

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Molecular Systems Design & Engineering @msde.rsc.org · 23d

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

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Reposted by Molecular Systems Design & Engineering

Royal Society of Chemistry @rsc.org · Sep 9

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

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

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Molecular Systems Design & Engineering @msde.rsc.org · Sep 4

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...

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Molecular Systems Design & Engineering @msde.rsc.org · Aug 28

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...

Molecular Systems Design & Engineering @msde.rsc.org · Aug 28

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...

Molecular Systems Design & Engineering @msde.rsc.org · Aug 14

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

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Molecular Systems Design & Engineering @msde.rsc.org · Aug 13

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

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Molecular Systems Design & Engineering @msde.rsc.org · Aug 13

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

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Molecular Systems Design & Engineering @msde.rsc.org · Aug 6

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

pubs.rsc.org

Molecular Systems Design & Engineering @msde.rsc.org · Aug 6

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

Molecular Systems Design & Engineering @msde.rsc.org · Jul 30

👨‍🔬 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

Molecular Systems Design & Engineering @msde.rsc.org · Jul 30

🧪 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

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Molecular Systems Design & Engineering @msde.rsc.org · Jul 24

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

Molecular Systems Design & Engineering @msde.rsc.org · Jul 24

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

Molecular Systems Design & Engineering @msde.rsc.org · Jul 18

Many congratulations Claire!

Maria Southall @mgiannakou.bsky.social · Jul 18

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

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Molecular Systems Design & Engineering @msde.rsc.org · Jul 17

"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...

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...

pubs.rsc.org

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Molecular Systems Design & Engineering @msde.rsc.org · Jul 17

"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...

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...

pubs.rsc.org

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Molecular Systems Design & Engineering @msde.rsc.org · Jul 17

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...

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...

pubs.rsc.org

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Molecular Systems Design & Engineering @msde.rsc.org · Jul 17

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

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

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Molecular Systems Design & Engineering @msde.rsc.org · Jul 16

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...

Molecular Systems Design & Engineering @msde.rsc.org · Jul 11

"Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity" by Sijie Xian, Yuanhui Xiang, Svenja Deichmann and Matthew J. Webber 👇

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

Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity

Glucose-responsive hydrogel systems are increasingly explored for insulin delivery, with dynamic-covalent crosslinking interactions between phenylboronic acids (PBA) and diols forming a key glucose-se...

pubs.rsc.org

Molecular Systems Design & Engineering @msde.rsc.org · Jul 11

"Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications" by Flavia Aleotti, Marco Garavelli, Irene Conti, Luca Muccioli & colleagues 👇
pubs.rsc.org/en/content/a...

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...

pubs.rsc.org

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Molecular Systems Design & Engineering @msde.rsc.org · Jul 11

Featuring...

"Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems" by Yasuhiro Nakagawa, Horacio Cabral & colleagues 👇

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

pubs.rsc.org

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