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Computational Aspects of Biomolecular NMR (GRS)
Gordon Research Seminar

Uniting NMR and Computational Approaches to Push the Frontiers of Dynamic Structure and Conformational Transitions Critical to Function and Dysfunction

Dates

June 10-11, 2017

Location

Grand Summit Hotel at Sunday River
Newry, ME

Organizers

Chair:
Iva I. Pritisanac

Meeting Description

The Gordon Research Seminar on Computational Aspects of Biomolecular NMR 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.

The GRS will precede the GRC on the same topic, and will give a unique opportunity to PhD students and post-doctoral researchers to present their unpublished research and discuss it with their peers. The meeting will also include lectures from prominent academics who will reflect on their groundbreaking work in the field.

In the selection of talks, special attention will be given to the integration of computational methods with experimental NMR spectroscopy, with particular focus on:

  • novel computational tools for interpreting or utilizing experimental NMR data
  • computational modeling based on or compared to experimental NMR restraints
  • quantitative interpretation of protein dynamics from pico- to milliseconds using NMR spectroscopy
  • mechanistic studies of protein folding and unfolding
  • theoretical and computational approaches to the ensemble representation of biomolecules and comparison to experiment
  • comparison of measured (NMR) and simulated protein dynamics (MD)

Related Meeting

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

Contributors

Meeting Program

Saturday
2:00 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: Challenges in Automation and Structure Determination
Discussion Leader: Iva Pritisanac (Goethe University Frankfurt, Germany)
3:45 pm - 4:05 pmPeter Guntert (Goethe University Frankfurt, Germany)
"Automated NMR Spectrum Analysis for Protein Structure and Dynamics"
4:05 pm - 4:10 pmDiscussion
4:10 pm - 4:25 pmMarta Carneiro (ZoBio B.V., The Netherlands)
"A Complete Pipeline for Enabling Efficient and Timely NMR Structural Biology on Challenging Pharmaceutical Targets"
4:25 pm - 4:30 pmDiscussion
4:30 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmUniting NMR Spectroscopy and MD Simulations / Dynamic Protein Ensembles and Their Interactions
Discussion Leader: Allison Jane (Massey University, New Zealand)
7:30 pm - 7:50 pmJordi Juarez-Jimenez (University of Edinburgh, United Kingdom)
"Combining Molecular Simulations and NMR for the Detailed Characterisation of Protein Minor States"
7:50 pm - 7:55 pmDiscussion
7:55 pm - 8:15 pmDenise Okafor (Emory University, USA)
"Mechanisms of Activation of Nuclear Receptor Liver Receptor Homolog-1 by Synthetic Agonists and Transcriptional Coactivators"
8:15 pm - 8:20 pmDiscussion
8:20 pm - 8:40 pmBertalan Kovacs (Pazmany Peter Catholic University, Hungary)
"Analysis of the Internal Motions of Parvulin-Type Peptidyl-Prolyl Isomerases by Generation of Dynamic Structural Ensembles"
8:40 pm - 8:45 pmDiscussion
8:45 pm - 9:05 pmMouzhe Xie (The Ohio State University, USA)
"Residue-Specific Interactions of Intrinsically Disordered Proteins with Silica Nanoparticles and Their Quantitative Prediction"
9:05 pm - 9:10 pmDiscussion
9:10 pm - 9:25 pmChloe Gerak (University of British Columbia, Canada)
"Identifying Compounds Targeting ETV6 Chimeric Oncoproteins Through Inhibition of PNT Domain Polymerization"
9:25 pm - 9:30 pmDiscussion
Sunday
7:30 am - 8:30 amBreakfast
9:00 am - 11:00 amNMR Spectroscopy Investigations of Molecular Chaperones and Enzymes / Keynote Session: Extending the Frontiers of NMR Spectroscopy
Discussion Leader: Geerten Vuister (University of Leicester, United Kingdom)
9:00 am - 9:20 amThomas Alderson (National Institutes of Health, USA)
"Structural Basis for the Redox Regulation of the Human Molecular Chaperone HSP27"
9:20 am - 9:25 amDiscussion
9:25 am - 9:45 amCharles English (University of Massachusetts Amherst, USA)
"How Hsp70 Molecular Chaperones Selectively Bind Substrates"
9:45 am - 9:50 amDiscussion
9:50 am - 10:10 amKhushboo Bafna (University of Tennessee, Knoxville, USA)
"Relating Dynamics and Function in an Enzyme Family"
10:10 am - 10:15 amDiscussion
10:15 am - 10:30 amGeneral Discussion
10:30 am - 10:50 amAdriaan Bax (National Institutes of Health, USA)
"Protein NMR: Thirty Years of Excitement and More to Come"
10:50 am - 11:00 amDiscussion
11:00 am - 12:30 pmPoster Session

Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pmLunch
1:30 pm - 2:30 pmMentorship Component: Academic Tips and Tricks
Discussion Leader: Malene Ringkjobing-Jensen (Institut de Biologie Structurale, France)
1:30 pm - 2:15 pmArthur Palmer (Columbia University, USA)
"A Whig History of My Career, or Avoiding the Mistakes I Made"
2:15 pm - 2:30 pmDiscussion
2:30 pm - 3:00 pmEvaluation Period
Fill in GRS Evaluation Forms
3:00 pmSeminar Concludes
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