Carbon nanodots from an in silico perspective

F Mocci, L de Villiers Engelbrecht, C Olla… - Chemical …, 2022 - ACS Publications
Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Computational modeling of realistic cell membranes

SJ Marrink, V Corradi, PCT Souza, HI Ingolfsson… - Chemical …, 2019 - ACS Publications
Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

[HTML][HTML] Membrane thickness, lipid phase and sterol type are determining factors in the permeability of membranes to small solutes

J Frallicciardi, J Melcr, P Siginou, SJ Marrink… - Nature …, 2022 - nature.com
Cell membranes provide a selective semi-permeable barrier to the passive transport of
molecules. This property differs greatly between organisms. While the cytoplasmic …

[HTML][HTML] Alternatives to biological skin in permeation studies: Current trends and possibilities

R Neupane, SHS Boddu, J Renukuntla, RJ Babu… - Pharmaceutics, 2020 - mdpi.com
The transdermal route of drugs has received increased attention in recent years due to
numerous advantages over the oral and injectable routes, such as avoidance of the hepatic …

Molecular dynamics simulations of membrane permeability

RM Venable, A Kramer, RW Pastor - Chemical reviews, 2019 - ACS Publications
This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …

Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

BJ Bennion, NA Be, MW McNerney, V Lao… - The journal of …, 2017 - ACS Publications
Membrane permeability is a key property to consider during the drug design process, and
particularly vital when dealing with small molecules that have intracellular targets as their …

Current status and future potential of transdermal drug delivery

MR Prausnitz, S Mitragotri, R Langer - Nature reviews Drug discovery, 2004 - nature.com
The past twenty five years have seen an explosion in the creation and discovery of new
medicinal agents. Related innovations in drug delivery systems have not only enabled the …

[图书][B] Handbook of membrane separations: chemical, pharmaceutical, food, and biotechnological applications

AK Pabby, SSH Rizvi, AMS Requena - 2008 - taylorfrancis.com
The Handbook of Membrane Separations: Chemical, Pharmaceutical, and Biotechnological
Applications provides detailed information on membrane separation technologies as they …

[PDF][PDF] A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations

TS Carpenter, DA Kirshner, EY Lau, SE Wong… - Biophysical journal, 2014 - cell.com
The blood-brain barrier (BBB) is formed by specialized tight junctions between endothelial
cells that line brain capillaries to create a highly selective barrier between the brain and the …

[HTML][HTML] Effect of size and surface charge of gold nanoparticles on their skin permeability: a molecular dynamics study

R Gupta, B Rai - Scientific reports, 2017 - nature.com
Molecular level understanding of permeation of nanoparticles through human skin
establishes the basis for development of novel transdermal drug delivery systems and …