SATURDAY |
1:00 pm - 5:00 pm | Arrival and Check-in |
3:30 pm - 3:45 pm | Introductory Comments by GRC Site Staff / Welcome by the GRS Conference Chair |
3:45 pm - 4:30 pm | Keynote Session |
| Discussion Leader: Angela Wilson (University of North Texas) |
3:45 pm - 4:15 pm | Bobby Sumpter (Oak Ridge National Laboratory)
"Nanostructured Soft Matter and Multicomponent Materials for Energy Science: What's Next and How Can Computational Science Help?"
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4:15 pm - 4:30 pm | Discussion |
4:30 pm - 6:00 pm | Poster Session I (Last Names A-L present) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Methods and Applications in Energy and Industry |
| Discussion Leaders: Angela Wilson (University of North Texas) and Shaama Mallikarjun Sharada (University of California, Berkeley) |
7:30 pm - 7:45 pm | Solen Ekesan (Brandeis University)
"Periodic Trends in Atomic Properties Mimicked by Cheap Electrons"
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7:45 pm - 7:50 pm | Discussion |
7:50 pm - 8:05 pm | Heidi Phillips (University of Michigan)
"Using Range-Separated Hybrid Density Functional Theory for Rational Design of Organic Optoelectronic Devices"
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8:05 pm - 8:10 pm | Discussion |
8:10 pm - 8:25 pm | Amber Mace (Berzelii Center Exselent on Porous Materials)
"Temporal Coarse Graining for Gas Diffusion in Small Pore Zeolites; From the Quantum Scale to the Macroscopic"
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8:25 pm - 8:30 pm | Discussion |
8:30 pm - 8:45 pm | Leon Freitag (University of Vienna)
"Exploring Ground and Excited States of Ruthenium Nitrosyl Complexes"
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8:45 pm - 8:50 pm | Discussion |
8:50 pm - 9:05 pm | Jason Ellis (Los Alamos National Laboratory)
"The Electronic Structure of Thorium Halides Predicted by HSE and GW"
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9:05 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Takuya Kuwahara (Tohoku University)
"Density-Functional Tight-Binding Molecular Dynamics Simulations of Growth Processes of a-Si1-xCx:H by Chemical Vapor Deposition"
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9:25 pm - 9:30 pm | Discussion |
SUNDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 11:00 am | Protein Interactions |
| Discussion Leader: Allan Grossfield (University of Rochester Medical Center) and Alex Dickson (University of Michigan) |
9:00 am - 9:15 am | Jean-Marc Crowet (University of Liege)
"Modeling of the Cyclic Lipodepsipeptide Pseudodesmin: A Self-Assembly Through Molecular Dynamic Simulations"
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9:15 am - 9:20 am | Discussion |
9:20 am - 9:35 am | Michael Limb (University of Bristol)
"QM/MM Analysis of Lysozyme: Obtaining Novel Insights into Biochemistry's 'Classic' Enzyme"
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9:35 am - 9:40 am | Discussion |
9:40 am - 9:55 am | Jodian Brown (University of Maryland Baltimore County)
"Dual Allosteric Inhibitors of the HCV RNA Polymerase Jointly Modulate Enzyme Structure and Dynamics"
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9:55 am - 10:00 am | Discussion |
10:00 am - 10:15 am | Morteza Chehel Armirani (University of Alberta)
"Studying the Interaction Between Carbon Nanotube and Nucleotide Using QM:MM Simulations"
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10:15 am - 10:20 am | Discussion |
10:20 am - 11:00 am | Career Panel Discussion: "Career Challenges and Taking the First Step After Graduate School" |
| Panelists:
- Bobby Sumpter (Oak Ridge National Laboratory)
- Jana Shen (University of Maryland School of Pharmacy)
- Alan Grossfield (University of Rochester Medical Center)
- Angela Wilson (University of North Texas)
- Terry Stouch (Science for Solutions)
|
11:00 am - 12:30 pm | Poster Session II (Last Names M-Z present) |
| Coffee will be served in the poster area from 11:00 am - 11:30 am |
12:30 pm | Lunch |
1:30 pm - 2:30 pm | Methods in Protein Interactions |
| Discussion Leaders: Jana Shen (University of Maryland School of Pharmacy) and Nicolas Moreno (King Abdullah University of Science and Technology) |
1:30 pm - 1:45 pm | Pratyush Tiwary (ETH Zurich)
"Protein-Ligand Unbinding: Predicting Pathways, Dynamical Bottlenecks and Rates Through Metadynamics"
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1:45 pm - 1:50 pm | Discussion |
1:50 pm - 2:05 pm | Xiaoxia Ge (The City College of New York)
"Thermodynamic and Kinetic Studies of Proton Transfer Mechanism in Bacteriorhodopsin"
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2:05 pm - 2:10 pm | Discussion |
2:10 pm - 2:25 pm | Kira Armacost (University of Michigan)
"Development of an Efficient Free Energy Based Method to Predict Binding Affinities of Protein-Ligand Interactions"
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2:25 pm - 2:30 pm | Discussion |
2:30 pm - 3:00 pm | Evaluation Period |
| Fill in GRS Evaluation Forms |
3:00 pm | Seminar Concludes |