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MD in Hyperchem (Read 1787 times)
Gerrit-Jan Linker
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MD in Hyperchem
05.04.09 at 10:57:07
MD in Hyperchem
Can you use Hyperchem to do Molecular Dynamics (MD) calculations?
I need to do an investigation of interaction between doxorubicin wiith polyalkylcyanoacrylate.

According to the documentation you can use MD. See the publication:
"HyperChem Computational Chemistry" by Hypercube in 1996.
To try it out I have drawn a chain of carbon atoms. I performed a geometry optimisation to ensure the bond lengths etc are ok. Then I preformed a MD simulation where I saw the atoms in the molecule move. I observed rotations over the single bonds.
It seems to therefore be rather straightforward to perform a MD calculation however how to simulate something useful with it I don't know.
I would think creating one doxorubicin and a chain of polyalkylcyanoacrylate will be a start point. Then start the MD simulation to see how the molecules interact. Playing with it will be rather straightforward however I don't know how easy it would be to get some physical numbers out as result. I will need to investigate it further for that.
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« Last Edit: 05.04.09 at 11:01:44 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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