Bulk and interfacial nanostructure and properties in deep eutectic solvents: Current perspectives and future directions

SJ Bryant, AJ Christofferson, TL Greaves… - Journal of Colloid and …, 2022 - Elsevier
Deep eutectic solvents (DESs) are a tailorable class of solvents that are rapidly gaining
scientific and industrial interest. This is because they are distinct from conventional …

[HTML][HTML] Molecular simulations of complex carbohydrates and glycoconjugates

E Fadda - Current Opinion in Chemical Biology, 2022 - Elsevier
Complex carbohydrates (glycans) are the most abundant and versatile biopolymers in
nature. The broad diversity of biochemical functions that carbohydrates cover is a direct …

Overlay databank unlocks data-driven analyses of biomolecules for all

AM Kiirikki, HS Antila, LS Bort, P Buslaev… - Nature …, 2024 - nature.com
Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their
applications are often limited by the lack of suitable training data in programmatically …

Behavior of citrate-capped ultrasmall gold nanoparticles on a supported lipid bilayer interface at atomic resolution

R Kariuki, R Penman, SJ Bryant, R Orrell-Trigg… - ACS …, 2022 - ACS Publications
Nanomaterials have the potential to transform biological and biomedical research, with
applications ranging from drug delivery and diagnostics to targeted interference of specific …

Machine learning assisted screening of two-dimensional materials for water desalination

P Priya, TC Nguyen, A Saxena, NR Aluru - ACS nano, 2022 - ACS Publications
There exists a vast expanse of data in the literature which can be harnessed for accelerated
design and discovery of advanced materials for various applications of importance─ for …

Microscopic mechanism for electrocoalescence of water droplets in water-in-oil emulsions containing surfactant: A molecular dynamics study

N Li, Z Sun, Y Pang, Z Qi, W Liu, W Li, M Sun… - Separation and …, 2022 - Elsevier
Surfactant has distinctive effects on the coalescence of water droplets in water-in-oil (W/O)
emulsions under electric field. In an attempt to reveal the molecular mechanisms underlying …

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory

SD Folkestad, AC Paul, R Paul, S Coriani… - Nature …, 2024 - nature.com
X-ray absorption (XA) spectroscopy is an essential experimental tool to investigate the local
structure of liquid water. Interpretation of the experiment poses a significant challenge and …

Accurate simulations of lipid monolayers require a water model with correct surface tension

C Tempra, OHS Ollila… - Journal of Chemical Theory …, 2022 - ACS Publications
Lipid monolayers provide our lungs and eyes their functionality and serve as proxy systems
in biomembrane research. Therefore, lipid monolayers have been studied intensively …

Balanced three-point water model OPC3-B for intrinsically disordered and ordered proteins

Z Pan, J Mu, HF Chen - Journal of Chemical Theory and …, 2023 - ACS Publications
Intrinsically disordered proteins (IDPs) play a critical role in many biological processes. Due
to the inherent structural flexibility of IDPs, experimental methods present significant …

Mateverse, the future materials science computation platform based on metaverse

Y Gao, Y Lu, X Zhu - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Currently, computational materials science involves human–computer interaction through
coding in software or neural networks. There is still no direct way for human intelligence …