Hasan Metin Aktulga Graduate Student haktulga@cs.purdue.edu

About Me

I am a PhD student in the Department of Computer Science, Purdue University. My research areas are on molecular dynamics and parallel computing. I am particularly interested in the development of novel, highly scalable tools and methods for molecular dynamics simulations and applications of them on physical systems. My advisor is Professor Ananth Grama.

Currently, I am working on the implementation of ReaxFF which is a reactive force field developed by Adri van Duin, William A. Goddard, III and co-workers at the California Institute of Technology. ReaxFF eschews explicit bonds in favor of bond orders, which allows for continuous bond formation/breaking. Whereas, classical force fields are designed by starting with static bonds assumption throughout the simulation, therefore they are unable to model chemical reactions. Implementation of the serial version is now completed and we are verifying it on silica-water systems. The parallel version of the code is on the way.

Publications

• Reactive Molecular Dynamics Simulation of Amorphous Silica Water Interface
  H. Aktulga, A. van Duin, S. Pandit, A. Grama
  Under submission (to Journal of Chemical Physics)


• Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques
  H. Aktulga, S. Pandit, A. Grama
  Under submission (to SIAM Journal on Scienti c Computing)


• Identifying Statistical Dependence in Genomic Sequences via Mutual Information
  H. Aktulga, I. Kontoyiannis, L. Lyznik, L. Szpankowski, W. Szpankowski, A. Grama
  EURASIP Journal on Bioinformatics and Systems Biology, Article ID 14741, 2007


• Statistical Dependence in Biological Sequences
  H. Aktulga, I. Kontoyiannis, L. Lyznik, L. Szpankowski, W. Szpankowski, A. Grama
  International Symposium on Information Theory, 2676-2680, June 2007, Nice, France

Resumé

Contact Info

• Purdue University
• Department of Computer Sciences
• 305 N. University Street
• West Lafayette, Indiana, 47907-2107
• Office Phone: +1 765-494-9605