|
Title:
|
MOLECULAR DYNAMICS AND ALGORITHMS APPLIED TO COUPLING DRUGS INSIDE DENDRIMERS FOR DRUG DELIVERY |
|
Author(s):
|
Reinaldo Bellini, Marco Aurélio Pacheco, Rodrigues Furtado, Dealencastro |
|
ISBN:
|
978-989-8533-06-7 |
|
Editors:
|
Hans Weghorn, Leonardo Azevedo and Pedro Isaías |
|
Year:
|
2011 |
|
Edition:
|
Single |
|
Keywords:
|
Nanopolymers, Dendrimers, Molecular Dynamics, Algorithms,Nanotechnology |
|
Type:
|
Short Paper |
|
First Page:
|
457 |
|
Last Page:
|
460 |
|
Language:
|
English |
|
Cover:
|
|
|
Full Contents:
|
click to dowload 
|
|
Paper Abstract:
|
In this work, we report results from computational molecular dynamics for G4 dendrimers of poly (amidoamine). We also developed an algorithm for coupling molecules inside of PAMAM dendrimers. The algorithm allows optimal positions of molecules positioning inside dendrimers. This fact reduces the time of molecular dynamics because the molecules are placed in better positions than if they were random placed in the box water. We have modeled three protonation states of dendrimers, High pH, Neutral pH and Low pH, covering all pH of the body. |
|
|
|
|
|
|
