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Publications

Users of this package associated the following 9 publications with the XSEDE allocation/account under which they were running this software. Thus the publications may have come before or after the runs of this software, but the authors considered them to be related to the same line of research.

  • James C. Browne, Thomas Furlani (SUNY at Buffalo), Robert T. McLay, Robert L. DeLeon, Charng-Da Lu, Matthew D. Jones, Steve Gallo (SUNY at Buffalo), Amin Ghadersohi, Abani K. Patra, William Barth (University of Texas at Austin), John Hammond, (November2013) "Enabling comprehensive data-driven system management for large computational facilities", Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis on - SC '13 Denver, CO, USA , 1-11. http://dx.doi.org/10.1145/2503210.2503230
  • S. Wan, David Wright (University College, London), P. V. Coveney, (August2012) "Mechanism of Drug Efficacy within the Epidermal Growth Factor Receptor Revealed by Microsecond Molecular Dynamics Simulation", Molecular Cancer Therapeutics undefined / undefined, . http://dx.doi.org/10.1158/1535-7163.MCT-12-0644-T
  • Q. Wang, Pengzhi Zhang (University of Houston), S. Tripathi, M. S. Cheung, (December2013) "Protein recognition and selection through conformational and mutually induced fit", Proceedings of the National Academy of Sciences 110 / 51, 20545-20550. http://dx.doi.org/10.1073/pnas.1312788110
  • David Wright (University College, London), Benjamin A. Hall, Paul Kellam, Peter V. Coveney, (June2012) "Global Conformational Dynamics of HIV-1 Reverse Transcriptase Bound to Non-Nucleoside Inhibitors", Biology 1 / 2, 222-244. http://dx.doi.org/10.3390/biology1020222
  • David Wright (University College, London), S. Kashif Sadiq, Gianni De Fabritiis, Peter V. Coveney, (July2012) "Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV-1 Reverse Transcriptase", Journal of the American Chemical Society 134 / 31, 12885-12888. http://dx.doi.org/10.1021/ja301565k
  • Thomas Furlani (SUNY at Buffalo), Matthew D. Jones, Steve Gallo (SUNY at Buffalo), Andrew E. Bruno, Charng-Da Lu, Amin Ghadersohi, Ryan J. Gentner, Abani Patra, Robert L. DeLeon, Gregor von Laszewski, Fugang Wang, Ann Zimmerman, (2012) "Performance metrics and auditing framework using application kernels for high-performance computer systems", Concurrency and Computation: Practice and Experience 25 / 7, 918-931. http://dx.doi.org/10.1002/cpe.2871
  • Mark Mackura (University of Akron), David Simmons (University of Akron), (2014) "Enhancing heterogenous crystallization resistance in a bead-spring polymer model by modifying bond length", Journal of Polymer Science Part B: Polymer Physics 52 / 2, 134-140. http://dx.doi.org/10.1002/polb.23398
  • Ryan Lang (University of Akron), David Simmons (University of Akron), (2013) "Interfacial Dynamic Length Scales in the Glass Transition of a Model Freestanding Polymer Film and Their Connection to Cooperative Motion", Macromolecules 46 / 24, 9818-9825. http://dx.doi.org/10.1021/ma401525q
  • Benjamin A. Hall, David Wright (University College, London), Shantenu Jha, Peter V. Coveney, (August2012) "Quantized Water Access to the HIV-1 Protease Active Site as a Proposed Mechanism for Cooperative Mutations in Drug Affinity", Biochemistry 51 / 33, 6487-6489. http://dx.doi.org/10.1021/bi300432u