TGQR 2010Q4 Report.pdf - Teragridforum.org
TGQR 2010Q4 Report.pdf - Teragridforum.org
TGQR 2010Q4 Report.pdf - Teragridforum.org
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Figure 5.5 Performance comparison with I/O mechanisms - time in secs (Y axis) Vs # of cores (X<br />
axis) (Plot by Meng-Shiou Wu, NICS)<br />
PI. Mac Low (American Museum of Natural History, Planetary Astronomy). Simulations of<br />
Molecular Clouds and Protoplanetary Disks. Continuing through 03/11. Roberto Gomez (PSC) is<br />
working the PI’s team for this ASTA project. No update available for this quarter.<br />
PI. Kim (CMU, Biochemistry and Molecular Structure and Function). Structural and Functional<br />
Characterization of Glu-Plasminogen and Lys-Plasminogen. Continuing through 03/11. ASTA<br />
effort is provided by Phil Blood (PSC). In this quarter the group started exploring some of the<br />
accelerated sampling methods that Blood suggested to the team the previous quarter.<br />
PI. Kolmakov (Univ. of Pittsburgh, Materials Research).Design of Communicating Colonies of<br />
Biomimetic Microcapsules. Continuing through 03/11. Carlos Rosales-Fernandez (TACC), Jay<br />
Alameda (NCSA), and Dongju Choi (SDSC) are providing ASTA support for this project. No<br />
update available for this quarter.<br />
PI. Naduvalath (UNLV, Chemistry).Computational Modeling of Ultracold Molecular Collisions<br />
and Reactions Involving Clusters and Nanoparticles. Continuing through 03/11. ASTA effort is<br />
provided by Bilel Hadri (NICS) and Mahin Mahmoodi (PSC). There has been no interaction from<br />
the PI’s side this quarter.<br />
PI. LaLonde (Bryn Mawr College, Biochemistry and Molecular Structure and Function).<br />
Development of Novel HIV Entry Inhibitors Using the ROCS Shaped Based Matching Algorithm<br />
and Molecular Dynamics Studies of gp120 Envelop Proteins. Continuing through 03/11. ASTA<br />
staff of this project is Phil Blood (PSC). Currently PI is successfully continuing runs on the<br />
warhole machine at PSC.<br />
PI. Blaisten-Barojas (Ge<strong>org</strong>e Mason University, Physical Chemistry). Simulation and Data<br />
Analysis of Macro-Molecular Systems. Continuing through 03/11. ASTA staff for this project is<br />
Yang Wang (PSC). The user was ready to port the code to Lincoln. Wang provided the PI with<br />
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