Antimicrobial and Cell-Penetrating Peptides: Structure, Assembly and Mechanisms of Membrane Lysis via Atomistic and Coarse-Grained Molecular Dynamic Simulations

2010 ◽  
Vol 17 (11) ◽  
pp. 1313-1327 ◽  
Author(s):  
Peter J. Bond ◽  
Syma Khalid
Keyword(s):  
Molecular Dynamic ◽  
Cell Penetrating Peptides ◽  
Coarse Grained ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Membrane Lysis ◽  
Cell Penetrating ◽  
Structure Assembly

scholarly journals Longitudinal strand ordering leads to shear thinning in Nafion

2021 ◽  
Author(s):  
Nicholas Michelarakis ◽  
Florian Franz ◽  
Konstantinos Gkagkas ◽  
Frauke Gräter
Keyword(s):  
Molecular Dynamic ◽  
Shear Thinning ◽  
Coarse Grained ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Non Equilibrium

New insights into the mechanism governing the shear thinning effects observed in Nafion solutions, through the use of non-equilibrium, coarse-grained, molecular dynamic simulations.

scholarly journals Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries

2017 ◽  
Vol 15 (31) ◽  
pp. 6541-6547 ◽  
Author(s):  
I. R. Sasselli ◽  
I. P. Moreira ◽  
R. V. Ulijn ◽  
T. Tuttle
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Self Assembly ◽  
Peptide Libraries ◽  
Coarse Grained ◽  
Molecular Dynamic Simulations ◽  
New Materials ◽  
Dynamic Simulations ◽  
Dynamics Simulations

Coarse grained molecular dynamic simulations demonstrate that interactions between species in dynamic peptide libraries can cause a disrupting self-assembly effect that affects the possible discovery of new materials.

scholarly journals Molecular Dynamics Simulations and Empirical Observations on Soy Lecithin Liposome Preparation

2018 ◽  
Vol 16 (2) ◽  
pp. 222 ◽  
Author(s):  
Rini Dwiastuti ◽  
Muhammad Radifar ◽  
Marchaban Marchaban ◽  
Sri Noegrohati ◽  
Enade Perdana Istyastono
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Molecular Dynamic Simulations ◽  
Soy Lecithin ◽  
Dynamic Simulations ◽  
Liposome Size ◽  
Dynamics Simulations

Soy lecithin is a phospholipid often used in liposome formulations. Determination of water and phospholipid composition is one of the problems in the liposome formulation. This study is using molecular dynamics simulation and empirical observation in producing liposome preparations. Phospholipids 1,2-dilauroyl-sn-glycero-3-phosphoethanolamine (DLPE) were objected in molecular dynamics simulations using Coarse Grained Molecular Dynamics (CGMD) approaches. The result showed that the molecular dynamic simulations could be employed to predict the liposome size. The molecular dynamic simulations resulted in liposome size of 71.22 ± 2.54 nm, which was located within the range of the liposome size resulted from the empirical observations (95.99 ± 43.02 nm). Moreover, similar liposome forms were observed on both results of molecular dynamics simulations and empirical approaches.

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