The COMP Division is happy to announce the Award winners for the Philadelphai ACS meeting (fall 2012). Please visit the COMP award winners and the other excellent COMP posters at the COMP Poster Session on Tuesday, August 21, 2012 in Hall G of the Pennsylvania Convention Center from 6pm to 8pm. Sean A Fischer “Surface hopping with Ehrenfest excited potential: Towards accurate and affordable non-adiabatic dynamics for large system” Advisor: Xiaosong Li University of Washington Brian Gold “Selective transition state stabilization in the design of fast and tunable non-catalyzed click reactions” Advisor: Igor V Alabugin Florida State University Emilie B Guidez “Development of a charge-perturbed particle in a sphere model for electronic structure calculations of ligand-protected gold nanoparticles” Advisor: Christine M Aikens Kansas State University Christopher M MacDermaid* “Computational design of a protein crystal” Advisor: Jeffery G Saven University of Pennsylvania Nikolay Plotnikov “Validation of linear response approximation of the free energy perturbation while moving from the reference potential to the ab initio QM/MM potential” Advisor: Arieh Warshel University of Southern California Yue Shi “Thermodynamic effects of conformational constraints in protein-ligand interactions” Advisor: Pengyu Ren University of Texas at Austin Gregory Beran “Practical prediction of molecular crystal structures and properties from first principles” Department of Chemistry, University of California, Riverside Jerome Delhommelle “Unraveling the mechanisms of crystal nucleation and growth at the nanoscale” Department of Chemistry, University of North Dakota Michael R Shirts “New methods for thermodynamic analysis and sampling of molecular simulations” Department of Chemical Engineering, University of Virginia Yaroslava G Yingling “Tuning DNA structural bending with charged nanoparticles” Materials Science and Engineering, North Carolina State University Joseph Eli Subotnik* “Surface hopping predicts the incorrect scaling for Marcus's electron transfer rate: Why decoherence saves the day” Department of Chemistry, University of Pennsylvania Brian Radak "Multidimensional QM/MM Free Energy Surfaces of RNA Catalysis in the Hepatitis Delta Virus Ribozyme from SAGA Based Asynchronous Replica Exchange Umbrella Sampling Simulations" Advisor: Darrin York Rutgers University Mijo Simunovic "Reshaping biological membranes: connecting molecular interactions with their mesoscopic behavior" Advisor: Greg Voth University of Chicago *Winner of the indicated award but was unable to attend the San Diego ACS meeting (spring 2012) and are presenting at the Philadelphia ACS meeting. |
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COMP Award Winners for the Philadelphia meeting (fall 2012)posted Jun 25, 2012, 11:23 AM by Emilio Xavier Esposito [ updated Jun 28, 2012, 10:46 AM ] |