RNA structural dynamics as captured by molecular simulations: a comprehensive overview
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …
pluripotent chemical species in molecular biology, and its functions are intimately linked to …
Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …
an important role in areas such as climate change and the production of drugs. As the early …
Crystal nucleation and growth of inorganic ionic materials from aqueous solution: selected recent developments, and implications
In this review article, selected, latest theoretical, and experimental developments in the field
of nucleation and crystal growth of inorganic materials from aqueous solution are …
of nucleation and crystal growth of inorganic materials from aqueous solution are …
Nucleation of NaCl from aqueous solution: Critical sizes, ion-attachment kinetics, and rates
Nucleation and crystal growth are important in material synthesis, climate modeling,
biomineralization, and pharmaceutical formulation. Despite tremendous efforts, the …
biomineralization, and pharmaceutical formulation. Despite tremendous efforts, the …
Monolayer fullerene membranes for hydrogen separation
Hydrogen separation membranes are a critical component in the emerging hydrogen
economy, offering an energy-efficient solution for the purification and production of hydrogen …
economy, offering an energy-efficient solution for the purification and production of hydrogen …
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges
Nucleation is the initial step in the formation of crystalline materials from solutions. Various
factors, such as environmental conditions, composition, and external fields, can influence its …
factors, such as environmental conditions, composition, and external fields, can influence its …
Modeling of gas transport through polymer/MOF interfaces: a microsecond-scale concentration gradient-driven molecular dynamics study
Membrane-based separation technologies offer a cost-effective alternative to many energy-
intensive gas separation processes, such as distillation. Mixed matrix membranes (MMMs) …
intensive gas separation processes, such as distillation. Mixed matrix membranes (MMMs) …
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation
Metal-organic frameworks (MOFs) are highly tuneable, extended-network, crystalline,
nanoporous materials with applications in gas storage, separations, and sensing. We review …
nanoporous materials with applications in gas storage, separations, and sensing. We review …
Molecular mechanisms by which tetrahydrofuran affects CO2 hydrate Growth: Implications for carbon storage
Gas hydrates have attracted significant fundamental and applied interests due to their
important role in various technological and environmental processes. More recently, gas …
important role in various technological and environmental processes. More recently, gas …
Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl (aq) on graphite
Graphite and related sp2 carbons are ubiquitous electrode materials with particular promise
for use in eg, energy storage and desalination devices, but very little is known about the …
for use in eg, energy storage and desalination devices, but very little is known about the …