Artificial channels for confined mass transport at the sub-nanometre scale
Mass transport at the sub-nanometre scale, including selective transport of gases, liquids
and ions, plays a key role in systems such as catalysis, energy generation and storage …
and ions, plays a key role in systems such as catalysis, energy generation and storage …
[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
Selective membranes in water and wastewater treatment: Role of advanced materials
Membrane separation has enjoyed tremendous advances in relevant material and
engineering sciences, making it the fastest growing technology in water treatment. Although …
engineering sciences, making it the fastest growing technology in water treatment. Although …
Materials for next-generation desalination and water purification membranes
Membrane-based separations for water purification and desalination have been
increasingly applied to address the global challenges of water scarcity and the pollution of …
increasingly applied to address the global challenges of water scarcity and the pollution of …
2D MXene nanofilms with tunable gas transport channels
Abstract 2D materials' membranes with well‐defined nanochannels are promising for
precise molecular separation. Herein, the design and engineering of atomically thin 2D …
precise molecular separation. Herein, the design and engineering of atomically thin 2D …
Water in nanopores and biological channels: a molecular simulation perspective
This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …
CAVER 3.0: a tool for the analysis of transport pathways in dynamic protein structures
Tunnels and channels facilitate the transport of small molecules, ions and water solvent in a
large variety of proteins. Characteristics of individual transport pathways, including their …
large variety of proteins. Characteristics of individual transport pathways, including their …
Mesophyll diffusion conductance to CO2: an unappreciated central player in photosynthesis
Mesophyll diffusion conductance to CO2 is a key photosynthetic trait that has been studied
intensively in the past years. The intention of the present review is to update knowledge of …
intensively in the past years. The intention of the present review is to update knowledge of …
Enhanced sampling in molecular dynamics using metadynamics, replica-exchange, and temperature-acceleration
We review a selection of methods for performing enhanced sampling in molecular dynamics
simulations. We consider methods based on collective variable biasing and on tempering …
simulations. We consider methods based on collective variable biasing and on tempering …
Long-timescale molecular dynamics simulations of protein structure and function
Molecular dynamics simulations allow for atomic-level characterization of biomolecular
processes such as the conformational transitions associated with protein function. The …
processes such as the conformational transitions associated with protein function. The …