Gordon Research Conferences
Meeting Details

Computational Chemistry (GRS)
Gordon Research Seminar

Enhancing Prediction and Design of Physical Systems Through Computational Chemistry


July 19-20, 2014


Mount Snow
West Dover, VT


Deborah A. Penchoff

Associate Chair:
Nicholas Leioatts

Meeting Description

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 This meeting focused on new and unpublished research of current interest in methods development, and applications in energy, materials, and biochemistry.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.

Related Meeting

This GRS was held in conjunction with the "Computational Chemistry" Gordon Research Conference (GRC). Refer to the associated GRC program page for more information.


Meeting Program

1:00 pm - 5:00 pmArrival and Check-in
3:30 pm - 3:45 pmIntroductory Comments by GRC Site Staff / Welcome by the GRS Conference Chair
3:45 pm - 4:30 pmKeynote Session
Discussion Leader: Angela Wilson (University of North Texas)
3:45 pm - 4:15 pmBobby 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 pmDiscussion
4:30 pm - 6:00 pmPoster Session I (Last Names A-L present)
6:00 pmDinner
7:30 pm - 9:30 pmMethods 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 pmSolen Ekesan (Brandeis University)
"Periodic Trends in Atomic Properties Mimicked by Cheap Electrons"
7:45 pm - 7:50 pmDiscussion
7:50 pm - 8:05 pmHeidi Phillips (University of Michigan)
"Using Range-Separated Hybrid Density Functional Theory for Rational Design of Organic Optoelectronic Devices"
8:05 pm - 8:10 pmDiscussion
8:10 pm - 8:25 pmAmber 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 pmDiscussion
8:30 pm - 8:45 pmLeon Freitag (University of Vienna)
"Exploring Ground and Excited States of Ruthenium Nitrosyl Complexes"
8:45 pm - 8:50 pmDiscussion
8:50 pm - 9:05 pmJason Ellis (Los Alamos National Laboratory)
"The Electronic Structure of Thorium Halides Predicted by HSE and GW"
9:05 pm - 9:10 pmDiscussion
9:10 pm - 9:25 pmTakuya 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 pmDiscussion
7:30 am - 8:30 amBreakfast
9:00 am - 11:00 amProtein Interactions
Discussion Leader: Allan Grossfield (University of Rochester Medical Center) and Alex Dickson (University of Michigan)
9:00 am - 9:15 amJean-Marc Crowet (University of Liege)
"Modeling of the Cyclic Lipodepsipeptide Pseudodesmin: A Self-Assembly Through Molecular Dynamic Simulations"
9:15 am - 9:20 amDiscussion
9:20 am - 9:35 amMichael Limb (University of Bristol)
"QM/MM Analysis of Lysozyme: Obtaining Novel Insights into Biochemistry's 'Classic' Enzyme"
9:35 am - 9:40 amDiscussion
9:40 am - 9:55 amJodian 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 amDiscussion
10:00 am - 10:15 amMorteza Chehel Armirani (University of Alberta)
"Studying the Interaction Between Carbon Nanotube and Nucleotide Using QM:MM Simulations"
10:15 am - 10:20 amDiscussion
10:20 am - 11:00 amCareer 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 pmPoster Session II (Last Names M-Z present)
Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pmLunch
1:30 pm - 2:30 pmMethods 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 pmPratyush Tiwary (ETH Zurich)
"Protein-Ligand Unbinding: Predicting Pathways, Dynamical Bottlenecks and Rates Through Metadynamics"
1:45 pm - 1:50 pmDiscussion
1:50 pm - 2:05 pmXiaoxia Ge (The City College of New York)
"Thermodynamic and Kinetic Studies of Proton Transfer Mechanism in Bacteriorhodopsin"
2:05 pm - 2:10 pmDiscussion
2:10 pm - 2:25 pmKira 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 pmDiscussion
2:30 pm - 3:00 pmEvaluation Period
Fill in GRS Evaluation Forms
3:00 pmSeminar Concludes
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