A series of MD simulations were conducted towards the selective deposition of organic luminescent molecules 3(5)-(9-anthryl) pyrazole (ANP) and perylene onto different densely packed organosilane self-assembled monolayers (SAMs). Our simulations indicated that the packing density of alkyl chains on SAM may directly control the site-selective deposition of organic molecules. Additionally we propose a possible mechanism for this phenomenon, which can also explain the experimental findings of the selective deposition of organic molecules onto template structures, made of L-alpha-dipalmitoyl-phosphatidylcholine (DPPC) in alternating liquid expanded (LE) and liquid condensed (LC) states. (C) 2011 Elsevier B.V. All rights reserved.