Atomistic simulations of coating of silver nanoparticles with poly (vinylpyrrolidone) oligomers: Effect of oligomer chain length

A Kyrychenko, OM Korsun, II Gubin… - The Journal of …, 2015 - ACS Publications
Silver nanoparticles (AgNPs) possess unique physicochemical properties, which are
different from those of matter of the same chemical composition on a larger scale. These …

Poly (vinyl alcohol) as a water protecting agent for silver nanoparticles: The role of polymer size and structure

A Kyrychenko, DA Pasko, ON Kalugin - Physical Chemistry Chemical …, 2017 - pubs.rsc.org
Chemical modification of silver nanoparticles (AgNPs) with a stabilizing agent, such as poly
(vinyl alcohol)(PVA), plays an important role in shape-controlled seeded-growth and …

Nanomodeler: A webserver for molecular simulations and engineering of nanoparticles

S Franco-Ulloa, L Riccardi, F Rimembrana… - Journal of chemical …, 2019 - ACS Publications
Functionalized nanoparticles (NPs) are at the frontier of nanoscience. They hold the promise
of innovative applications for human health and technology. In this context, molecular …

Structure of mixed-monolayer-protected nanoparticles in aqueous salt solution from atomistic molecular dynamics simulations

RC Van Lehn, A Alexander-Katz - The Journal of Physical …, 2013 - ACS Publications
Gold nanoparticles (AuNPs) protected by a grafted ligand monolayer are commonly used for
applications in biosensing, bioimaging, and drug delivery, in part because of the ability to …

Silver nanoparticles in simulated biological media: a study of aggregation, sedimentation, and dissolution

LV Stebounova, E Guio, VH Grassian - Journal of Nanoparticle Research, 2011 - Springer
Nanoparticles, the building blocks of many engineered nanomaterials, can make their way
into the environment or into organisms, either accidentally or purposefully. The intent of this …

Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment

E Heikkilä, AA Gurtovenko… - The Journal of …, 2012 - ACS Publications
Charged monolayer-protected gold nanoparticles (AuNPs) have been studied in aqueous
solution by performing atomistic molecular dynamics simulations at physiological …

Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations

S Monti, G Barcaro, L Sementa, V Carravetta, H Ågren - Nano Research, 2018 - Springer
The self-assembling properties, stability, and dynamics of hybrid nanocarriers (gold
nanoparticles (AuNPs) functionalized with cysteine-based peptides) in solution are studied …

Selective adsorption of PVP on the surface of silver nanoparticles: a molecular dynamics study

PS Mdluli, NM Sosibo, PN Mashazi, T Nyokong… - Journal of Molecular …, 2011 - Elsevier
The use of surfactants to affect the shape evolution of silver nanoparticles is explored. This
allows one to fine-tune the morphological evolution and the optical properties of the metal …

Engineering gold nanoparticle interaction by PAMAM dendrimer

T Mandal, C Dasgupta, PK Maiti - The Journal of Physical …, 2013 - ACS Publications
Bare faceted gold nanoparticles (AuNPs) have a tendency to aggregate through a preferred
attachment of the [111] surfaces. We have used fully atomistic classical molecular dynamics …

Simulation study of aggregations of monolayer-protected gold nanoparticles in solvents

JQ Lin, HW Zhang, Z Chen, YG Zheng… - The Journal of …, 2011 - ACS Publications
Coarse-grained (CG) molecular dynamics (MD) simulations were carried out to investigate
the dynamics of 2.2 nm monolayer-protected gold nanoparticles (AuNPs) in solvents. The …