Gordon Research Conferences
PI_Conferences PI_Conferences_Past
Conference Program
 
Computational Aspects - Biomolecular NMR
June 2-7, 2013
Mount Snow Resort
West Dover, VT

Related Meeting Information
The Computational Aspects - Biomolecular NMR Gordon Research Conference was held in conjunction with the Computational Aspects - Biomolecular NMR Gordon-Merck Research Seminar. Please refer to the Computational Aspects - Biomolecular NMR GMRS web page for more information.

The Gordon Research Conference on Computational Aspects of Biomolecular NMR provides a unique forum for the presentation and discussion of emerging methods at the intersection of experimental Nuclear Magnetic Resonance (NMR) and computational analysis and prediction. NMR is one of the more versatile methods for the investigation of biomolecular systems, whether these are proteins, nucleic acids, glycans, membranes, or functioning cellular systems. This versatility has allowed application to systems of ever increasing complexity, but only at the expense of dealing with new types of data, large amounts of data, and integration with data from other methodologies. Computational platforms that handle data efficiently, merge data types, and provide for the use of more limited data sets have become essential in dealing with applications of NMR to advanced problems in structural, dynamical and systems biology. This conference will bring together practitioners in NMR and computational biology for the purpose of promoting the collaborations needed to generate these platforms and advance applications to ever more challenging systems.

We anticipate sessions devoted to data driven macromolecular structure prediction, hybrid approaches to structure determination, analysis of molecular dynamics, screening of ligand interactions, and deconvolution of complex metabolic processes. The prominent list of speakers, along with the small format of the conference, will provide unique opportunities for graduate students, postdocs, and those new to this research area, to discuss their research with leaders in the field. Extensive poster sessions, along with promoted talks, will facilitate this process. New this year is a Gordon Research Seminar which will precede the conference. While graduate students and postdocs working in all areas of computational NMR are welcome, the Seminar will provide a special focus on the study of metabolic systems which will appeal particularly to practitioners of NMR and related techniques in metabolomic aspects of systems biology, microbiology, toxicology, genomics and medicine. Besides providing an excellent opportunity for graduate students and postdocs to become familiar with the atmosphere of a Gordon Conference, the Seminar will feature keynote talks from leaders in metabolomic NMR and speaking slots for a number of students and postdocs. Application for the Seminar and Conference are separate, and those interested should consult the Seminar description.


Contributors

SUNDAY
2:00 pm - 9:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmMeeting Challenges in Structural Biology with NMR and Computation
Discussion Leader: James Prestegard (University of Georgia)
7:40 pm - 8:20 pmGerhard Hummer (NIDDK, National Institutes of Health)
"Order and Disorder in Protein Assemblies"
8:20 pm - 8:35 pmDiscussion
8:35 pm - 9:15 pmJane Richardson (Duke University)
"Touring the Ensembles with Ruler and Eye"
9:15 pm - 9:30 pmDiscussion
MONDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmAdvances in Computer Aided Structure Determination
Discussion Leader: Antonio Rosato (University of Florence)
9:00 am - 9:25 amPeter Güntert (Goethe University)
"Automated Assignment and the Information Content of NMR Data"
9:25 am - 9:35 amDiscussion
9:35 am - 10:00 amOliver Lange (Technische Universität München)
"Structure Determination with CS-Rosetta"
10:00 am - 10:10 amDiscussion
10:10 amGroup Photo / Coffee Break
10:50 am - 11:15 amThërèse Malliavin (Institut Pasteur)
"Bayesian Analysis of NMR Restraints"
11:15 am - 11:25 amDiscussion
11:25 am - 11:50 amGeerten Vuister (University of Leicester)
"Improving Structural Quality of NMR-Derived Protein Structures: Lessons Learned from Experimentation, Computation and Databases"
11:50 am - 12:00 pmDiscussion
12:00 pm - 12:15 pmJustin MacCallum (Stony Brook University)
"MeLD: Modeling with Limited Data"
12:15 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmEnsemble Representations and Conformational Sampling
Discussion Leader: Claudio Luchinat (University of Florence)
7:30 pm - 7:55 pmMalene Jensen (Institut de Biologie Structurale-Jean-Pierre Ebel)
"Defining Representative Ensembles of Intrinsically Disordered States from Experimental NMR Data"
7:55 pm - 8:05 pmDiscussion
8:05 pm - 8:30 pmGottfried Otting (Australian National University)
"Structural Information from Mobile Lanthanide Tags"
8:30 pm - 8:40 pmDiscussion
8:40 pm - 9:05 pmNikolai Skrynnikov (Purdue University)
"Ensemble-Restrained MD Simulations: Accurate Structure Leads to Accurate Dynamics"
9:05 pm - 9:10 pmDiscussion
9:10 pm - 9:25 pmKonstantin Berlin (University of Maryland)
"Sparse Ensemble Selection Method for Recovering Representative Conformational Ensembles from Underdetermined Structural Data"
9:25 pm - 9:30 pmDiscussion
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmComputer Simulations of Biomolecular Structure and Dynamics
Discussion Leader: Valerie Daggett (University of Washington)
9:00 am - 9:25 amMikael Akke (Lund University)
"Order Parameters and Conformational Entropies: an Attempt at a Critical Assessment Based on MD Simulations"
9:25 am - 9:35 amDiscussion
9:35 am - 10:00 amHeather Carlson (University of Michigan)
"Mapping Protein Surfaces with MixMD"
10:00 am - 10:10 amDiscussion
10:10 amCoffee Break
10:40 am - 11:05 amRebecca Wade (Heidelberg Institute for Theoretical Studies)
"Exploring the Interplay Between Molecular Flexibility and Ligand Binding by Simulation"
11:05 am - 11:15 amDiscussion
11:15 am - 11:40 amWilly Wriggers (DE Shaw Research)
"Use of Long-Timescale Molecular Dynamics for Integrative Structure Refinement"
11:40 am - 11:50 amDiscussion
11:50 am - 12:05 pmRichard Jang (University of Michigan)
"Combining Protein Structure Prediction with NOE assignment"
12:05 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmPaul Robustelli (Columbia University)
"Atomistic Descriptions of Protein Dynamics on Multiple Timescales From NMR Chemical Shifts"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmOptimizing Data Acquisition and Analysis
Discussion Leader: Arthur Palmer (Columbia University)
7:30 pm - 7:55 pmJeffrey Hoch (University of Connecticut)
"Maximum Entropy Deconvolution in Multiple Dimensions: Simultaneous Improvement in Resolution and Sensitivity"
7:55 pm - 8:05 pmDiscussion
8:05 pm - 8:30 pmVladislav Orekhov (University of Gothenburg)
"Real-Time Multi-Dimensional NMR with Non-Uniform Sampling"
8:30 pm - 8:40 pmDiscussion
8:40 pm - 9:05 pmDavid Rovnyak (Bucknell University)
"Nonuniform Sampling for Sensitivity Enhancement in the Time Domain"
9:05 pm - 9:10 pmDiscussion
9:10 pm - 9:25 pmGiuseppe Melacini (McMaster University)
"Mapping Allosteric Networks through the Covariance and Projection Analyses of NMR Chemical Shifts: Methods and Application to Dynamic Linkers of PKA"
9:25 pm - 9:30 pmDiscussion
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmAnalyzing Metabolomic and Metabolism Data
Discussion Leader: David Wishart (University of Alberta)
9:00 am - 9:25 amSilvia Mari (R4R - Research for Rent)
"Currents and Prospects of Metabolomics Applied to the Study of Human Diseases"
9:25 am - 9:35 amDiscussion
9:35 am - 10:00 amJohn Markley (University of Wisconsin-Madison)
"Metabolomics Databases and Computational Approaches to Data Analysis"
10:00 am - 10:10 amDiscussion
10:10 amCoffee Break
10:40 am - 11:05 amMatthew Merritt (University of Texas Southwestern Medical Center)
"Understanding Kinetics in Living Systems Using Hyperpolarized 13C"
11:05 am - 11:15 amDiscussion
11:15 am - 11:40 amGöran Widmalm (Stockholm University)
"CASPER: A Computerized Approach for NMR Chemical Shift Predictions and Automatic Structural Elucidation of Carbohydrates"
11:40 am - 11:50 amDiscussion
11:50 am - 12:05 pmFariba Assadi-Porter (University of Wisconsin)
"Identification of Key Metabolic and Gene Target Pathways in Obesity Treatment with T1AM, an Endogenous Thyroid Hormone Derivative, by Metabo-Transcriptomic Dynamics Platform (MTDP)"
12:05 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmIstvan Pelczer (Princeton University)
"Software Assisted Analysis of High Dynamic Range 13C NMR Spectra of Complex Mixtures"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmComplementing NOEs in Structure and Dynamics Determinations
Discussion Leader: David Case (Rutgers University)
7:30 pm - 7:55 pmGuy Montelione (Rutgers University)
"Accurate Protein Structure Determination Using Evolutionary Constraints and Sparse NMR Data"
7:55 pm - 8:05 pmDiscussion
8:05 pm - 8:30 pmKen Merz (University of Florida)
"Protein Structure Determination and Analysis Using Electronic Structure Based NMR Methods"
8:30 pm - 8:40 pmDiscussion
8:40 pm - 9:05 pmHomayoun Valafar (University of South Carolina)
"Recovery of High Resolution Structure and Dynamics of Proteins from RDCs"
9:05 pm - 9:10 pmDiscussion
9:10 pm - 9:25 pmIlya Kuprov (University of Southampton)
"Quantum Mechanical NMR Simulations of Whole Proteins"
9:25 pm - 9:30 pmDiscussion
THURSDAY
7:30 am - 8:30 amBreakfast
8:30 am - 9:00 amBusiness Meeting
Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair
9:00 am - 12:30 pmNMR Guided Ligand Docking and Functional Annotation
Discussion Leader: Alexandre Bonvin (Utrecht University)
9:00 am - 9:25 amTeresa Carlomagno (European Molecular Biology Laboratory-Heidelberg)
"Combining NMR and Structural Modeling in Fragment-Based Drug Design"
9:25 am - 9:35 amDiscussion
9:35 am - 10:00 amJulie Mitchell (University of Wisconsin)
"Using NMR and Structural Homologs to Create Conformational Ensembles for Protein Docking"
10:00 am - 10:10 amDiscussion
10:10 amCoffee Break
10:40 am - 11:05 amRobert Powers (University of Nebraska)
"FAST-NMR: Functional Annotation Using Chemical Probes"
11:05 am - 11:15 amDiscussion
11:15 am - 11:40 amIchio Shimada (University of Tokyo)
"Drug Development for Membrane Proteins by NMR"
11:40 am - 11:50 amDiscussion
11:50 am - 12:05 pmParag Sahasrabudhe (Pfizer, Inc.)
"Protein Dynamics and Biophysical Data Driving Drug Design of Staphylococcus aureus DHFR Inhibitors"
12:05 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmBrigitte Fiege (University of Basel)
"Design of Entry Inhibitors against Human Noroviruses"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmChallenges in Structure Determination of Large Systems
Discussion Leader: David Cowburn (Albert Einstein College of Medicine)
7:30 pm - 7:55 pmFrancesca Marassi (Sanford-Burnham Medical Institute)
"Structure Determination of Membrane Proteins in Membrana"
7:55 pm - 8:05 pmDiscussion
8:05 pm - 8:30 pmJens Meiler (Vanderbilt University)
"Structure Determination of Membrane Proteins from Limited NMR Data"
8:30 pm - 8:40 pmDiscussion
8:40 pm - 9:05 pmGerhard Wagner (Harvard University)
"New Approaches for Studies of Large Proteins"
9:05 pm - 9:10 pmDiscussion
9:10 pm - 9:25 pmBenjamin Bardiaux (CNRS - Institut Pasteur)
"Efficient Modeling of Symmetric Protein Aggregates from NMR Data"
9:25 pm - 9:30 pmDiscussion
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDeparture

Funding for this conference was made possible (in part) by 1 R13 GM 106449 - 01 from the National Institute of General Medical Sciences. The views expressed in written conference materials or publications and by speakers and moderators do not necessarily reflect the official policies of the Department of Health and Human Services; nor does mention by trade names, commercial practices, or organizations imply endorsement by the U.S. Government.

 
© 2014 Gordon Research Conferences Search | Contact | Terms of Use | Privacy Policy | Follow us: Facebook Twitter