| 29 |
|
molecular dynamics simulation package {\sc oopse}. The first |
| 30 |
|
investigation was using a random sequential adsorption model to |
| 31 |
|
elucidate the adsorption of two related silicon phthalocyanines on a |
| 32 |
< |
gold (111) surface. {\sc oopse} is a simulation package capable of |
| 33 |
< |
high performance parallel computer processing. Working with |
| 34 |
< |
colleagues, I developed {\sc oopse} to the point that it was capable |
| 35 |
< |
of simulating my phospholipid bilayer model. The model is a mesoscale |
| 36 |
< |
parameterization of phospholipids in order to simulate large sytems |
| 37 |
< |
for long trajectories within a reasonable time frame. Using {\sc |
| 38 |
< |
oopse}, I have simulated the gel to fluid phase transition for the |
| 39 |
< |
mesoscale model. |
| 32 |
> |
gold (111) surface. {\sc oopse} is a molecular simulation package |
| 33 |
> |
capable of carrying out high performance parallel molecular dynamics |
| 34 |
> |
trajectories. Working with colleagues, I developed {\sc oopse} to the |
| 35 |
> |
point that it was capable of simulating my phospholipid bilayer |
| 36 |
> |
model. The model is a mesoscale parameterization of phospholipids in |
| 37 |
> |
order to simulate large sytems for long times within a reasonable |
| 38 |
> |
amount of computational time. Using {\sc oopse}, I have simulated a |
| 39 |
> |
bilayer over a range of temperatures, and have observed bilayer |
| 40 |
> |
self-assembly on the 20~ns time scale. |
| 41 |
|
|
| 42 |
|
\end{abstract} |
| 43 |
|
|
