scholarly journals Molecular Dynamics Study of the Structure and Interparticle Interactions of Polyethylene Glycol-Conjugated PAMAM Dendrimers

2009 ◽  
Vol 113 (40) ◽  
pp. 13202-13207 ◽  
Author(s):  
Hwankyu Lee ◽  
Ronald G. Larson
Keyword(s):  
Molecular Dynamics ◽  
Polyethylene Glycol ◽  
Pamam Dendrimers ◽  
Interparticle Interactions

Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers: A Comparison with PAMAM Dendrimers

2015 ◽  
Vol 119 (41) ◽  
pp. 12990-13001 ◽  
Author(s):  
Subbarao Kanchi ◽  
Gorle Suresh ◽  
U. Deva Priyakumar ◽  
K. G. Ayappa ◽  
Prabal K Maiti
Keyword(s):  
Molecular Dynamics ◽  
Pamam Dendrimers ◽  
Structure Flexibility

Preparation and Interaction of Modified PHS and CMC Liquid Composites

2014 ◽  
Vol 1035 ◽  
pp. 204-211 ◽  
Author(s):  
Xiao Ling Xu ◽  
Min Zhang ◽  
Ji Qing Song ◽  
Wen Qing He
Keyword(s):  
Molecular Dynamics ◽  
Polyethylene Glycol ◽  
Main Chain ◽  
Composite Films ◽  
Interfacial Interaction ◽  
Structure Characterization ◽  
Nmr Spectrum ◽  
H Nmr ◽  
Ft Ir

Novel liquid composites were successfully prepared by blending copolymer (PEG/PHS) and carboxymethyl cellulose (CMC) in this work. PEG/PHS was achieved by introducing polyethylene glycol (PEG) into the main chain of poly hexanediol succinic (PHS). The results showed that the structure characterization of PEG/PHS was displayed in 1H NMR spectrum. The interaction existed between PEG/PHS and CMC which was validated in FT-IR and SEM. This conjecture was simulated by molecular dynamics under the software YASARA. Because of the existence of interfacial interaction, composites films kept good thermal performance and the flexibility of composite films was greatly improved.

Kinetic Path to Fluid Dynamics in Membranes

2002 ◽  
Vol 752 ◽  
Author(s):  
A. ten Bosch
Keyword(s):  
Fluid Dynamics ◽  
Numerical Simulation ◽  
Molecular Dynamics ◽  
Atomic Scale ◽  
Small Scale ◽  
Pressure Tensor ◽  
Interparticle Interactions ◽  
Membrane Processes ◽  
Average System ◽  
System Properties

ABSTRACTAtomic scale dynamic theories and numerical simulation can explore atomistic processes but the relevant physics must fold atomistic understanding into a mesoscopic formulation in terms of average system properties. Transport equations for the density(or concentration), the flux and the pressure tensor are derived from a microscopic basis which mimics simulation by molecular dynamics. The validity of classical hydrodynamics is explored. The method includes interparticle interactions and small scale variations in time and space of relevance to modeling of membrane processes.

scholarly journals Structure and dynamics of liposomes designed for drug delivery: coarse-grained molecular dynamics simulations to reveal the role of lipopolymer incorporation

RSC Advances ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 3745-3755 ◽  
Author(s):  
Mohammed Lemaalem ◽  
Nourddine Hadrioui ◽  
Abdelali Derouiche ◽  
Hamid Ridouane
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Polyethylene Glycol ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Structure And Dynamics ◽  
Statistical Ensembles ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

In this work, coarse-grained molecular dynamics simulations are carried out in NPTH and NVTE statistical ensembles in order to study the structure and dynamics properties of liposomes coated with polyethylene glycol (PEG).

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