Theoretical and computational studies of dendrimers as delivery vectors

Y Ma - Chemical Society Reviews, 2013 - pubs.rsc.org
It is a great challenge for nanomedicine to develop novel dendrimers with maximum
therapeutic potential and minimum side-effects for drug and gene delivery. As delivery …

Neutron scattering in the biological sciences: progress and prospects

R Ashkar, H Bilheux, H Bordallo, R Briber… - … Section D: Structural …, 2018 - journals.iucr.org
The scattering of neutrons can be used to provide information on the structure and dynamics
of biological systems on multiple length and time scales. Pursuant to a National Science …

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

T Bučko, S Lebègue, J Hafner, JG Angyan - Physical Review B—Condensed …, 2013 - APS
The method proposed by Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)
PRLTAO 0031-9007 10.1103/PhysRevLett. 102.073005] to correct density functional …

Probing the inner local density of complex macromolecules by pyrene excimer formation

H Little, S Patel, J Duhamel - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The direct relationship existing between the average rate constant< k> for pyrene excimer
formation and the local concentration [Py] loc of ground-state pyrenyl labels covalently …

Functionalized branched polymers: promising immunomodulatory tools for the treatment of cancer and immune disorders

LIF Moura, A Malfanti, C Peres, AI Matos… - Materials …, 2019 - pubs.rsc.org
Well-defined synthetic branched nanostructures form an emerging subclass of
macromolecular structures whose 3D structure and multivalency offer unique opportunities …

Effects of PEGylation on the size and internal structure of dendrimers: self-penetration of long PEG chains into the dendrimer core

H Lee, RG Larson - Macromolecules, 2011 - ACS Publications
G4 PAMAM dendrimers grafted with poly (ethylene glycol)(PEG) of different sizes (M w= 550
and 5000) and grafting densities (12− 94% of surface terminals) were simulated using the …

Understanding effects of PAMAM dendrimer size and surface chemistry on serum protein binding with discrete molecular dynamics simulations

B Wang, Y Sun, TP Davis, PC Ke, Y Wu… - … sustainable chemistry & …, 2018 - ACS Publications
Polyamidoamine (PAMAM) dendrimers, a class of polymeric nanoparticles (NPs) with highly
controllable sizes and surface chemistry, are promising candidates for many biomedical …

Poly (amidoamine)‐based dendrimer/siRNA complexation studied by computer simulations: effects of pH and generation on dendrimer structure and siRNA Binding

K Karatasos, P Posocco, E Laurini… - Macromolecular …, 2012 - Wiley Online Library
In this work we report, compare and discuss the results obtained from fully atomistic
molecular dynamics simulations of generations 4, 5, and 6 of PAMAM‐based dendrimers …

Quantitative analysis of generation and branch defects in G5 poly (amidoamine) dendrimer

MA van Dongen, A Desai, BG Orr, JR Baker Jr… - Polymer, 2013 - Elsevier
Although methods have been developed to synthesize and isolate generation 5 (G5)
PAMAM dendrimers containing precise numbers of ligands per polymer particle, the …

Intramacromolecular Conformational Changes in Low Generation PAMAM Dendrimers Probed by Pyrene Excimer Formation

S Patel, SA McNelles, A Adronov… - The Journal of Physical …, 2023 - ACS Publications
Pyrene excimer formation (PEF) was used to probe the intramacromolecular conformational
change experienced by low generation pyrene-labeled PAMAM dendrimers referred to as …