Bulk and interfacial nanostructure and properties in deep eutectic solvents: Current perspectives and future directions
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 …
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 …
nature. The broad diversity of biochemical functions that carbohydrates cover is a direct …
[HTML][HTML] Overlay databank unlocks data-driven analyses of biomolecules for all
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 …
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
Nanomaterials have the potential to transform biological and biomedical research, with
applications ranging from drug delivery and diagnostics to targeted interference of specific …
applications ranging from drug delivery and diagnostics to targeted interference of specific …
Machine learning assisted screening of two-dimensional materials for water desalination
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 …
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 …
emulsions under electric field. In an attempt to reveal the molecular mechanisms underlying …
[HTML][HTML] Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory
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 …
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 …
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 …
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 …
coding in software or neural networks. There is still no direct way for human intelligence …