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.
The Chemical Computing Group Excellence Award for Graduate Students
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
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.