[gmx-users] Proteins on a solid surface

Yu Sun (Denis) sun at CLEMSON.EDU
Tue Feb 8 20:43:53 CET 2005

There are two papers from our group which use GROMACS to simulate peptide 
and protein on SAM surface.

Molecular Dynamics Simulations of Peptide-Surface Interactions
Raut, V. P.; Agashe, M. A.; Stuart, S. J.; Latour, R. A.;
Langmuir; (Article); 2005; 21(4); 1629-1639.  DOI: 

Molecular Simulation To Characterize the Adsorption Behavior of a 
Fibrinogen 24e52ef8.jpg-Chain Fragment
Agashe, M.; Raut, V.; Stuart, S. J.; Latour, R. A.;
Langmuir; (Article); 2005; 21(3); 1103-1117.  DOI: 

At 01:46 PM 2/8/2005 -0500, you wrote:
>Has anybody had any experience simulating a protein on a solid surface 
>with GROMACS? The surfaces I have in mind would be gold, or SiO2? I would 
>appreciate some help.
>Also, if for instance, SiO2 is possible, which oxygen type would be best?
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