Re: [AMBER] Hydroxyapatites force field

From: Pengfei Li <>
Date: Sat, 7 May 2016 22:45:53 -0400

Dear Mijiddorj,

I don’t know works of simulating hydroxyapatites but knew that researchers from Heinz’s group have done some works about simulating the apatites. The following references are of two related works:

Lin, T.-J. Force field parameters and atomistic surface models for hydroxyapatite and analysis of biomolecular adsorption at aqueous interfaces. The University of Akron, 2013. [A PhD Thesis]
Heinz, H., The role of chemistry and pH of solid surfaces for specific adsorption of biomolecules in solution—accurate computational models and experiment. J. Phys.: Condens. Matter 2014, 26, 244105.

BTW, you can check the INTERFACE force field developed by Heinz group, one reference is listed below:

Heinz, H.; Lin, T.-J.; Kishore Mishra, R.; Emami, F. S., Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: The INTERFACE force field. Langmuir 2013, 29, 1754-1765.

Kind regards,

> On May 7, 2016, at 3:03 AM, Mijiddorj Batsaikhan <> wrote:
> Dear users,
> I would like to simulate a system that consists of hydroxyapatites and a
> protein.
> Is there any applicable force field?
> Or
> How can I generate the force field parameters?
> Please give me some advice.
> Mijiddorj
> _______________________________________________
> AMBER mailing list

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Received on Sat May 07 2016 - 20:00:03 PDT
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