Molecular Dynamics Simulations to Elucidate Translocation and Permeation of Active from Lipid Nanoparticle to Skin: Complemented with Experiments

Nanoscale ◽  
2021 ◽  
Author(s):  
Krishna M. Gupta ◽  
Surajit Das ◽  
Pui Shan Chow
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Skin Layer ◽  
Lipid Nanoparticle ◽  
Dynamics Simulations

One of the most realistic approaches that could deliver actives (pharmaceuticals/cosmetics) deep into skin layer is encapsulation into nanoparticles (NP). Nonetheless, molecular-level understanding into the mechanism of active delivery from...

scholarly journals Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

2019 ◽  
Vol 10 (10) ◽  
pp. 2924-2929 ◽  
Author(s):  
Michael Ferguson ◽  
M. Silvina Moyano ◽  
Gareth A. Tribello ◽  
Deborah E. Crawford ◽  
Eduardo M. Bringa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Molecular Crystals ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Mechanochemical Reactions

Working towards a fundamental description of mechanochemical reactions through the use of classical molecular dynamics simulations. Capturing the transfer of molecules between two non-volatile molecular crystals during mechanochemical events.

scholarly journals Molecular Level Understanding of Chemical Erosion on Graphite Surface using Molecular Dynamics Simulations

2015 ◽  
Vol 19 (6) ◽  
pp. 54-63
Author(s):  
Ramki Murugesan ◽  
Gyoung Lark Park ◽  
Valery I. Levitas ◽  
Heesung Yang ◽  
Jae Hyun Park ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Graphite Surface ◽  
Chemical Erosion ◽  
Dynamics Simulations

Molecular-level insights into the structures, dynamics, and hydrogen bonds of ethylammonium nitrate protic ionic liquid at the liquid–vacuum interface

2020 ◽  
Vol 22 (24) ◽  
pp. 13780-13789
Author(s):  
Qin Huang ◽  
Yiping Huang ◽  
Yi Luo ◽  
Li Li ◽  
Guobing Zhou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Mutual Relationship ◽  
Protic Ionic Liquid ◽  
Vacuum Interface ◽  
Ethylammonium Nitrate ◽  
Dynamics Simulations

Molecular dynamics simulations have been used to systematically explore the structures, dynamics, and hydrogen bonds of ethylammonium nitrate (EAN) protic ionic liquid and their mutual relationship at the liquid–vacuum interface.

scholarly journals Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations

2021 ◽  
Author(s):  
Dhanushka Weerakoon ◽  
Kamen Petrov ◽  
Conrado Pedebos ◽  
Syma Khalid
Keyword(s):  
Molecular Dynamics ◽  
Antibiotic Resistance ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Cell Envelope ◽  
Mechanisms Of Action ◽  
Coli Cell ◽  
Complementary Technique ◽  
E Coli ◽  
Dynamics Simulations

Abstract Polymyxins are used as last-resort antibiotics, where other treatments have been ineffectual due to antibiotic resistance. However, resistance to polymyxins has also been now reported, therefore it is instructive to characterise at the molecular level, the mechanisms of action of polymyxins. Here we review insights into these mechanisms from molecular dynamics simulations and discuss the utility of simulations as a complementary technique to  experimental methodologies.

Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

2014 ◽  
Vol 2 (31) ◽  
pp. 12123-12135 ◽  
Author(s):  
Matteo Calvaresi ◽  
Francesco Zerbetto
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Atomistic Simulations ◽  
Dynamics Simulations

Atomistic simulations provide a molecular-level understanding of the basic phenomena that govern molecule–carbon nanotube interactions: adsorption, packing and fluxes.

A controllable water signal transistor

2017 ◽  
Vol 19 (14) ◽  
pp. 9625-9629 ◽  
Author(s):  
Lili Wu ◽  
Xiaoyan Zhou ◽  
Hangjun Lu ◽  
Qing Liang ◽  
Jianlong Kou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Water Signal ◽  
Dynamics Simulations

We performed molecular dynamics simulations to study the regulating ability of water chains in a Y-shaped nanochannel. It was shown that a signal at the molecular level could be controlled by two other charge-induced signals when the water chains were confined in a narrow Y-shaped nanochannel.

Probing the interactions of phthalocyanine-based photosensitizers with model phospholipid bilayer by molecular dynamics simulations

2018 ◽  
Vol 22 (09n10) ◽  
pp. 764-770 ◽  
Author(s):  
Yuchao Huang ◽  
Yichang Liu ◽  
Yayu Chen ◽  
Meiru Song ◽  
Mingdong Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rational Design ◽  
Molecular Level ◽  
Interaction Mechanism ◽  
Phospholipid Bilayer ◽  
Biological Efficiency ◽  
Interaction Patterns ◽  
Generation Efficiency ◽  
Dynamics Simulations

Phthalocyanines (Pc) have received considerable attention in the design of photosensitizers for photodynamic therapy (PDT). It is of great interest to design novel Pc-based photosensitizer with improved biological efficiency, which largely relies on the understanding of the interactions of Pc with cell membranes at a molecular level. Here, via all-atom molecular dynamics simulations, we explored the interaction mechanism between a model phospholipid bilayer and three zinc Pc (ZnPc) molecules with different hydrophobicity in nature. We find that the adsorption and insertion behaviors of ZnPc molecules in the model bilayer are different due to the differing hydrophobicity and interaction patterns with phospholipids. Moreover, our simulations demonstrate that the conjunction of a ZnPc skeleton with a cholesterol moiety may reduce the intrinsic molecular rotation of ZnPc in membranes, presumably leading to an increase of the generation efficiency of reactive oxygen species for PDT. The molecular insights obtained here are likely to help improve the rational design of novel photosensitizers with enhanced cellular uptake and photocytotoxic activity.

Sign in / Sign up

Export Citation Format

Share Document