CCL:G: Simulation of ligand covered nanoparticles forming aggregates

From: "jimmy Lawrence" <jimmymisc^gmail.com>
Subject: CCL:G: Simulation of ligand covered nanoparticles forming aggregates
Date: Sun, 10 Apr 2011 00:31:15 -0400

 Sent to CCL by: "jimmy  Lawrence" [jimmymisc/a\gmail.com]
 CCL-ers,
 I would like to obtain better understanding of how nanoparticles covered with
 hydrophobic ligands or
 amphiphilic ligands aggregate when the solvent quality changes gradually. For
 this case, I believe the
 nanoparticle does not need to be defined in molecular level, but perhaps the
 interaction between
 ligands and solvent molecules need to be defined implicitly.
 However, as the interest is on how extensive the aggregate will be formed, this
 will involve the
 Brownian dynamics of the nanoparticle itself.
 My background is more of QM and I am not familiar with a suitable calculation
 for this purpose, do you
 have any suggestions on good program or tutorial to start ? What I have in mind
 currently is something
 like Gaussian03 model with ONIOM, simply molecular mechanics with explicit
 solvent. However I am
 stuck at how to change the solvent gradually and the computing cost seems to be
 absurdly high as at
 least 20 something nanoparticles will be needed to obtain better statistics.
 Any advice ?
 Jimmy Lawrence