[HTML][HTML] Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their …

A Bunker, A Magarkar, T Viitala - Biochimica et Biophysica Acta (BBA) …, 2016‏ - Elsevier
Combined experimental and computational studies of lipid membranes and liposomes, with
the aim to attain mechanistic understanding, result in a synergy that makes possible the …

GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations

J Jung, T Mori, C Kobayashi… - Wiley …, 2015‏ - Wiley Online Library
GENESIS (Generalized‐Ensemble Simulation System) is a new software package for
molecular dynamics (MD) simulations of macromolecules. It has two MD simulators, called …

Computational and experimental approaches to investigate lipid nanoparticles as drug and gene delivery systems

C Chan, S Du, Y Dong, X Cheng - Current topics in medicinal …, 2021‏ - benthamdirect.com
Lipid nanoparticles (LNPs) have been widely applied in drug and gene delivery. More than
twenty years ago, DoxilTM was the first LNPs-based drug approved by the US Food and …

Self-assembly and critical aggregation concentration measurements of ABA triblock copolymers with varying B block types: model development, prediction, and …

F Aydin, X Chu, G Uppaladadium… - The journal of …, 2016‏ - ACS Publications
The dissipative particle dynamics (DPD) simulation technique is a coarse-grained (CG)
molecular dynamics-based approach that can effectively capture the hydrodynamics of …

Multiscale, multiresolution coarse-grained model via a hybrid approach: solvation, structure, and self-assembly of aromatic tripeptides

M Hooten, A Banerjee, M Dutt - Journal of Chemical Theory and …, 2023‏ - ACS Publications
Short aromatic peptides have been observed to assemble into diverse nanostructures,
including fibers, tubes, and vesicles, using computational techniques. However, the …

Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery

M Paloncýová, M Valério, RN Dos Santos… - Molecular …, 2025‏ - ACS Publications
Lipid-mediated delivery of active pharmaceutical ingredients (API) opened new possibilities
in advanced therapies. By encapsulating an API into a lipid nanocarrier (LNC), one can …

Anisotropic motions of fibrils dictated by their orientations in the lamella: a coarse-grained model of a plant cell wall

S Mani, DJ Cosgrove, GA Voth - The Journal of Physical Chemistry …, 2020‏ - ACS Publications
Plant cell walls are complex systems that exhibit the characteristics of both rigid and soft
material depending on their external perturbations. The three main polymeric components in …

Reproduction of super-multicomponent self-assembled structures and their functionality using coarse-grained molecular simulation–the example of cleansing agents

T Yokoyama, H Miwake, M Hamaguchi… - … Systems Design & …, 2023‏ - pubs.rsc.org
Self-assembly of multi-component systems can provide a large variety of functions, which is
impossible for a single-component system, and those multi-component derived functional …

Mesoscale modelling of environmentally responsive hydrogels: emerging applications

PD Yeh, A Alexeev - Chemical Communications, 2015‏ - pubs.rsc.org
Stimuli-sensitive hydrogels are an exciting class of materials with widespread potential for
use in engineering and biomedical applications. The design of advanced functional devices …

Monosaccharides driving the formation of conjugated linoleic acid vesicles in near-neutral solutions via weak noncovalent bonding interactions

L Li, Y Fang, Y **a, C Bo, Y Fan - Journal of Molecular Liquids, 2022‏ - Elsevier
Acted as the second component of fatty acid vesicles (FAV), almost all reported chemicals
except for bio-incompatible cationic amphiphiles caused a one-side pH window extension of …