Machine learning and artificial intelligence: a paradigm shift in big data-driven drug design and discovery
Background: The lengthy and expensive process of developing a novel medicine often takes
many years and entails a significant financial burden due to its poor success rate …
many years and entails a significant financial burden due to its poor success rate …
[HTML][HTML] Recent advances in particle-based simulation of surfactants
We review the recent literature on particle-based simulation of surfactants, focusing on key
methodological developments in the areas of surfactant self-assembly, micelle formation …
methodological developments in the areas of surfactant self-assembly, micelle formation …
Nonpolarizable force fields through the self-consistent modeling scheme with MD and DFT methods: from ionic liquids to self-assembled ionic liquid crystals
A key to achieve the accuracy of molecular dynamics (MD) simulation is the set of force
fields used to express the atomistic interactions. In particular, the electrostatic interaction …
fields used to express the atomistic interactions. In particular, the electrostatic interaction …
Quantifying the counterion-specific effect on surfactant adsorption using modeling, simulation, and experiments
M Peng, TT Duignan, AV Nguyen - Langmuir, 2020 - ACS Publications
Ionic surfactants behave differently in the presence of various counterions, which plays an
important role in many scientific and engineering processes. Previous work has shown that …
important role in many scientific and engineering processes. Previous work has shown that …
Emergence of electric fields at the water–C12E6 surfactant interface
R Gera, HJ Bakker, R Franklin-Mergarejo… - Journal of the …, 2021 - ACS Publications
We study the properties of the interface of water and the surfactant hexaethylene glycol
monododecyl ether (C12E6) with a combination of heterodyne-detected vibrational sum …
monododecyl ether (C12E6) with a combination of heterodyne-detected vibrational sum …
Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules
TA Manz - RSC advances, 2020 - pubs.rsc.org
This article studies two kinds of information extracted from statistical correlations between
methods for assigning net atomic charges (NACs) in molecules. First, relative charge …
methods for assigning net atomic charges (NACs) in molecules. First, relative charge …
Predicting surfactant phase behavior with a molecularly informed field theory
Hypothesis The computational study of surfactants and self-assembly is challenging
because 1) models need to reflect chemistry-specific interactions, and 2) self-assembled …
because 1) models need to reflect chemistry-specific interactions, and 2) self-assembled …
Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results
Using a comprehensive set of recently published experimental results for training and
validation, we have developed computational models appropriate for simulations of …
validation, we have developed computational models appropriate for simulations of …
Nanoscale Insights into the Protection of Calcium Silicate Hydrate by Polydimethylsiloxane Coatings in Sulfate Environments: Different Degrees of Polymerization
Calcium silicate hydrate (CSH) plays a crucial role in concrete by controlling its properties
and durability. The degradation of CSH often signifies concrete damage …
and durability. The degradation of CSH often signifies concrete damage …
Novel pH-responsive nanohybrid for simultaneous delivery of doxorubicin and paclitaxel: an in-silico insight
Background The distribution of drugs could not be controlled in the conventional delivery
systems. This has led to the developing of a specific nanoparticle-based delivery system …
systems. This has led to the developing of a specific nanoparticle-based delivery system …