From owner-chemistry@ccl.net Sun Apr 10 10:55:00 2011 From: "jimmy Lawrence jimmymisc(-)gmail.com" To: CCL Subject: CCL:G: Simulation of ligand covered nanoparticles forming aggregates Message-Id: <-44336-110410003117-20290-R5yhVjSN3QD3cGxMFS2cAA_-_server.ccl.net> X-Original-From: "jimmy Lawrence" 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