The Gordon Research Seminar on Computational Chemistry is a unique forum for graduate students, post-docs, and other scientists with comparable levels of experience and education to present and exchange new data and cutting edge ideas.
This inaugural GRS in Computational Chemistry created a synergistic environment for early career computational chemists to present their research, and to find a supportive and encouraging setting to promote discussion. Computational Chemistry currently encompasses many disciplines ranging from fundamental to applied fields. This meeting focused on new and unpublished research of current interest in methods development, and applications in energy, materials, and biochemistry. A panel of experts from academia, national laboratories, and industry provided an exceptional environment for students and post doctoral fellows to discuss their research endeavors and to gain career advice.
|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?"
|4:15 pm - 4:30 pm||Discussion|
|4:30 pm - 6:00 pm||Poster Session I (Last Names A-L present)|
|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"
|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"
|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"
|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"
|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"
|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"
|9:25 pm - 9:30 pm||Discussion|
|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"
|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"
|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"
|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"
|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"|
- 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|
|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"
|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"
|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"
|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|