RSC - Mol. Syst. Des. Eng. latest articles

Analyzing the synergistic impact of hydrogen and structural defects on nickel's mechanical and diffusion characteristics

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D5ME00186B, Paper

A. Alivaliollahi, Gh. Alahyarizadeh
This study investigates the interplay between H atoms and structural defects, including vacancies and self-interstitial atom defects, and their combined impact on H diffusion and mechanical properties in nickel through molecular dynamics simulations.
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Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts

Mol. Syst. Des. Eng., 2026, Accepted Manuscript
DOI: 10.1039/D5ME00190K, Review Article

Sandeep Kumar Dey, Arghya Basu
A primary objective in supramolecular chemistry is the development of molecular host systems capable of specific ion-pair recognition. The current emphasis of this research is the strategic molecular design of...
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Geometric multi-color message passing graph neural networks for blood–brain barrier permeability prediction

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D5ME00175G, Paper

Trung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Chang-Guo Zhan, Duc Duy Nguyen
We introduce GMC-MPNN, a novel 3D-aware graph neural network that models long-range geometric interactions to capture spatial atomic relationships, setting a new state-of-the-art performance for predicting blood–brain barrier permeability.
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Molecular bioengineering: computational tools, smart materials, and therapeutic systems

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D6ME90005D, Editorial

José Rafael Bordin, Patrick S. Stayton
José Rafael Bordin and Patrick S. Stayton introduce the Molecular Systems Design & Engineering themed issue on Molecular bioengineering: computational tools, smart materials, and therapeutic systems.
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WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines

Mol. Syst. Des. Eng., 2026, 11,147-153
DOI: 10.1039/D5ME00181A, Perspective

Brett L. Pollard, Moki K. Thanusing, Luke. A. Connal
Recent publications in reputable journals have frequently contained incorrect citations of World Health Organisation (WHO) and U.S. Environmental Protection Agency (EPA) guidelines and standards, respectively.
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Oil solubilization and transport properties of self-assembled linear and X-shaped gemini surfactants

Mol. Syst. Des. Eng., 2026, 11,224-233
DOI: 10.1039/D5ME00176E, Paper

J. D. Hernández Velázquez, K. L. Ramos Sayago, A. Gama Goicochea
The relative size of micelles (d) changes due to the content they carry (surfactant/oil ratio, 1 : X).
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Design and evaluation of novel hydrazide derivatives as NS1 inhibitors for dengue virus: synthesis, experimental, and computational studies

Mol. Syst. Des. Eng., 2026, 11,208-223
DOI: 10.1039/D5ME00097A, Paper

Swathi Venkatesan, Prathima T. S., Badruzzaman Choudhury, Kaushik Chanda, Balamurali M. M.
Interaction potential of hydrazide derivatives against DENV was evaluated via experimental and computational methods to support synthetic optimization and further to develop and design new inhibitor drugs.
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Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process

Mol. Syst. Des. Eng., 2026, 11,181-194
DOI: 10.1039/D5ME00131E, Paper

Changdon Shin, Sunghyun Yoon, Yongchul G. Chung
A multiscale framework integrating molecular modeling, PVSA process optimization, and techno-economic analyses evaluates CALF-20 derivatives for biogas upgrading, and identifies CALF-20 as the best with 9.35 kWh kg⁻¹ energy consumption.
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Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity

Mol. Syst. Des. Eng., 2026, 11,167-180
DOI: 10.1039/D5ME00146C, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Masrur Ahmed, Jindal K. Shah
This study explores the development of ionic liquid-based high-conductivity electrolytes utilizing predictive machine learning models.
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Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations

Mol. Syst. Des. Eng., 2026, 11,195-207
DOI: 10.1039/D5ME00140D, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Yinhao Jia, Katelynn Horvath, Santosh R. Rananaware, Piyush K. Jain, Janani Sampath
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.
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Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders

Mol. Syst. Des. Eng., 2026, 11,154-166
DOI: 10.1039/D5ME00081E, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

A. N. M. Nafiz Abeer, Sanket Jantre, Nathan M. Urban, Byung-Jun Yoon
This study explores low-dimensional active subspace of pre-trained VAE-based generative molecular design models to perform uncertainty-guided fine-tuning of the VAE parameters to enhance downstream design task performance of the pre-trained models.
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