1. M. Taufer, N. Ganesan, and S. Patel: GPU enabled Macromolecular Simulation: Challenges and Opportunities. IEEE Computing in Science and Engineering (CiSE), 15(1): 56 - 64, 2013.
  2. N. Ganesan, B.A. Bauer, T. Lucas, S. Patel, and M. Taufer: Structural, Dynamic, and Electrostatic Properties of Fully Hydrated DMPC Bilayers from Molecular Dynamics Simulations Accelerated with Graphical Processing Units (GPUs). Journal of Computational Chemistry, 32(14): 2958 – 2973, 2011.
  3. B.A. Bauer, J.E. Davis, M. Taufer, and S. Patel: Molecular Dynamics Simulations of Aqueous Ions at the Liquid-Vapor Interface Accelerated Using Graphics Processors. J. Comp. Chem., 32(3): 375 – 385, 2011.

Conferences, Symposiums, and Workshops

  1. N. Ganesan, B. Bauer, S. Patel and M. Taufer: FEN ZI: GPU Enabled Molecular Dynamics Simulation of Large Membrane Regions Based on CHARMM Force Field and PME. In Proceedings of the Tenth IEEE Workshop on Hi-Performance Computational Biology (HiCOMB), May 2011, Anchorage (Alaska) USA.
  2. M. Taufer, O. Padron, P. Saponaro, and S. Patel: Improving Numerical Reproducibility and Stability in Large-Scale Numerical Simulations on GPUs. In Proceedings of the IEEE/ACM International Parallel and Distributed Processing Symposium (IPDPS), April 2010, Atlanta, Georgia, USA.
  3. J.E. Davis, A. Ozsoy, S. Patel, and M. Taufer: Towards Large-Scale Molecular Dynamics Simulations on Graphics Processors. In Proceedings of the International Conference on Bioinformatics and Computational Biology (BICoB), April 2009, New Orleans, Louisiana, USA.


  1. N. Ganesan, S. Patel, and M. Taufer: Simulations of Large Membrane Regions using GPU-enabled Computations - Preliminary Results. 2010 Symposium on Application Accelerators in High Performance Computing (SAAHPC '10). July 13-15, 2010. University of Tennessee Conference Center, Knoxville, Tennessee.