Molecular Dynamics Simulation and Thermodynamic Modeling of the Self-Assembly of the Triterpenoids Asiatic Acid and Madecassic Acid in Aqueous Solution

2008 ◽  
Vol 112 (8) ◽  
pp. 2357-2371 ◽  
Author(s):  
Brian C. Stephenson ◽  
Arthur Goldsipe ◽  
Daniel Blankschtein
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Modeling ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Asiatic Acid

Molecular insights into the self-assembly of short amphiphilic peptides FmDn and FmKn

RSC Advances ◽  
2014 ◽  
Vol 4 (105) ◽  
pp. 60741-60748 ◽  
Author(s):  
Naresh Thota ◽  
Yijia Ma ◽  
Jianwen Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Amphiphilic Peptides

Molecular dynamics simulation is reported for the self-assembly of short amphiphilic peptides FmDn and FmKn.

The self-assembly mechanism of tetra-peptides from the motif of β-amyloid peptides: a combined coarse-grained and all-atom molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 100072-100078 ◽  
Author(s):  
Lijun Liang ◽  
Li-Wei Wang ◽  
Jia-Wei Shen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Aβ Peptides ◽  
Amyloid Peptides ◽  
Assembly Mechanism ◽  
Β Amyloid

Understanding the self-assembly mechanisms of tetra-peptides from Aβ-peptides into different nanostructures.

scholarly journals Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field

2021 ◽  
Author(s):  
Maziar Fayaz-Torshizi ◽  
Erich A. Müller
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Molecular Models ◽  
Coarse Grained Molecular Dynamics

A methodology is outlined to parametrize coarse grained molecular models for the molecular dynamics simulation of liquid crystals.

Controlling the Self-assembly of Human Calcitonin: A Theoretical Approach from Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Srijita Paul ◽  
Sandip Paul
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
Peptide Hormone ◽  
The Self ◽  
Dynamics Simulation ◽  
Human Calcitonin ◽  
Parafollicular Cell ◽  
Thyroid Glands

Human calcitonin (hCT) is 32-residue amino acid poly-peptide hormone which is secreted by C- cell (also known as parafollicular cell) of thyroid glands. It acts as inhibiting hormones of osteoclasts...

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