CHARMM-GUI Membrane Builder: Past, Current, and Future Developments and Applications

S Feng, S Park, YK Choi, W Im - Journal of chemical theory and …, 2023 - ACS Publications
Molecular dynamics simulations of membranes and membrane proteins serve as
computational microscopes, revealing coordinated events at the membrane interface. As G …

[HTML][HTML] Computer-aided nanodrug discovery: recent progress and future prospects

JJ Zheng, QZ Li, Z Wang, X Wang, Y Zhao… - Chemical Society …, 2024 - pubs.rsc.org
Nanodrugs, which utilise nanomaterials in disease prevention and therapy, have attracted
considerable interest since their initial conceptualisation in the 1990s. Substantial efforts …

Toward understanding lipid reorganization in RNA lipid nanoparticles in acidic environments

A Garaizar, D Díaz-Oviedo, N Zablowsky… - Proceedings of the …, 2024 - pnas.org
The use of lipid nanoparticles (LNPs) for therapeutic RNA delivery has gained significant
interest, particularly highlighted by recent milestones such as the approval of Onpattro and …

Mechanistic understanding from molecular dynamics simulation in pharmaceutical research 1: drug delivery

A Bunker, T Róg - Frontiers in Molecular Biosciences, 2020 - frontiersin.org
In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

[HTML][HTML] Photocatalytic nanoparticles–from membrane interactions to antimicrobial and antiviral effects

E Parra-Ortiz, M Malmsten - Advances in colloid and interface science, 2022 - Elsevier
As a result of increasing resistance among pathogens against antibiotics and anti-viral
therapeutics, nanomaterials are attracting current interest as antimicrobial agents. Such …

Fluidity-guided assembly of Au@ Pt on liposomes as a catalase-powered nanomotor for effective cell uptake in cancer cells and plant leaves

Z Wang, Y Yan, C Li, Y Yu, S Cheng, S Chen, X Zhu… - ACS …, 2022 - ACS Publications
The fluidity of the liposomes is essential to nanoparticle–membrane interactions. We herein
report a liposomal nanomotor system by controlling the self-assembly behavior of gold core …

[HTML][HTML] Neutron reflectometry as a powerful tool to elucidate membrane interactions of drug delivery systems

L Caselli, T Nylander, M Malmsten - Advances in Colloid and Interface …, 2024 - Elsevier
The last couple of decades have seen an explosion of novel colloidal drug delivery systems,
which have been demonstrated to increase drug efficacy, reduce side-effects, and provide …

Predicting the physicochemical properties and biological activities of monolayer-protected gold nanoparticles using simulation-derived descriptors

AK Chew, JA Pedersen, RC Van Lehn - ACS nano, 2022 - ACS Publications
Gold nanoparticles are versatile materials for biological applications because their
properties can be modulated by assembling ligands on their surface to form monolayers …

Kinetically regulated one-pot synthesis of cationic gold nanoparticles and their size-dependent antibacterial mechanism

C Shen, Y Xue, Y Li, M Wei, M Wen, L Zhang… - Journal of Materials …, 2023 - Elsevier
Cationic gold nanoparticles (cAuNPs) have been regarded as promising candidates for
antibacterial applications due to their high surface charge density, favorable …

Lipophilicity of cationic ligands promotes irreversible adsorption of nanoparticles to lipid bilayers

CA Lochbaum, AK Chew, X Zhang, V Rotello… - ACS …, 2021 - ACS Publications
A mechanistic understanding of the influence of the surface properties of engineered
nanomaterials on their interactions with cells is essential for designing materials for …