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Molecular Structure Elucidation

Gordon Research Conference

Enabling Development of Novel Therapeutics Through Innovative Analytical Technologies and Methods

August 12 - 17, 2018

Chairs Yong Liu and Zheng Ouyang

Vice Chairs R. Graham Cooks and Roy Helmy

Jordan Hotel at Sunday River

27 Grand Circle

Newry, ME, US

Venue and Travel Information

Conference Description

Structural elucidation plays an essential part in understanding the fundamental biology of diseases, discovering and developing novel medications to improve human health. For instance, protein structure elucidation provides critical insights on mechanism and guide the design of novel drug candidate; absolute stereochemistry determination and metabolite identification are important aspects in drug discovery; synthetic process impurity and drug degradate structural elucidation are necessary in drug development. Structural elucidation includes not only how atoms are connected, but also how molecules adapt to different conformations and interact with each other. Due to the complexity and diversity of this challenge through the life cycle of medicine development, the success of structural elucidation requires an array of complementary analytical technologies rather than a particular one. The aim of the conference is to highlight major developments in analytical technologies and applications in core areas of structure elucidation and biological function. Furthermore, the conference will create a forum to bring researchers from academia, analytical instrument and pharmaceutical industries together for the common goal of transforming fundamental sciences into meaningful therapeutics.

Conference Program

Sunday
2:00 pm - 9:00 pm	Arrival and Check-in
6:00 pm - 7:00 pm	Dinner
7:30 pm - 7:40 pm	Introductory Comments by GRC Site Staff / Welcome from the GRC Chair
7:40 pm - 9:30 pm	Biomolecular Processes Discussion Leader: R. Graham Cooks (Purdue University, USA)
7:40 pm - 7:50 pm	Opening Remarks
7:50 pm - 8:00 pm	Introduction by Discussion Leader
8:00 pm - 8:55 pm	Joachim Frank (Columbia University, USA) "Capturing the Free Energy Landscape by Cryo-EM: The Elucidation of Activation and Gating of RyR"
8:55 pm - 9:15 pm	Discussion
9:15 pm - 9:30 pm	General Discussion
Monday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	Advances in Crystallography and Cryo-EM Discussion Leader: Dhileep Krishnamurthy (Zhejiang NHU Company Ltd., China)
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:45 am	Angela Gronenborn (University of Pittsburgh, USA) "Synergy Between NMR, Cryo-EM and Large-Scale MD Simulations: Structure and Dynamics of the HIV Capsid and Its Cellular Interactors"
9:45 am - 9:55 am	Discussion
9:55 am - 10:30 am	Phoebe Stewart (Case Western Reserve University, USA) "Frontiers of CryoEM in Imaging of Viruses, Nanoparticles and Macromolecules"
10:30 am - 10:40 am	Discussion
10:40 am - 11:05 am	Coffee Break
11:05 am - 11:40 am	Makoto Fujita (University of Tokyo, Japan) "Crystalline Sponge Method for Natural Product Studies"
11:40 am - 11:50 am	Discussion
11:50 am - 12:05 pm	Francisco Javier Acosta-Reyes (Columbia University, USA) "Structure of 70s Ribosome Deficient of S2 Ribosomal Protein by CryoEM and Its Role on Translation of Leaderless Transcripts"
12:05 pm - 12:10 pm	Discussion
12:10 pm - 12:30 pm	General Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Computational Chemistry in Structural Elucidation Discussion Leader: Edward Sherer (Merck & Co. Inc., USA)
7:30 pm - 7:35 pm	Introduction by Discussion Leader
7:35 pm - 8:05 pm	Nina Gonnella (Boehringer Ingelheim, USA) "Development of Two Powerful NMR Chemical Shift Prediction Procedures for Molecular Structure, Elucidation Using B3LYP/cc-pVDZ and Probability Theory"
8:05 pm - 8:10 pm	Discussion
8:10 pm - 8:40 pm	Rainer Wilcken (Novartis Institutes for Biomedical Research, Switzerland) "The ReSCoSS Workflow: From Solution Conformers to Property Prediction"
8:40 pm - 8:45 pm	Discussion
8:45 pm - 9:10 pm	Gaetano Montelione (Rutgers, the State University of New Jersey, USA) "Hybrid Methods for Protein Structure Determination Combining Computational Modeling with Evolutionary Co-Variance, NMR and SAXS Data"
9:10 pm - 9:15 pm	Discussion
9:15 pm - 9:25 pm	Gaurav Chopra (Purdue University, USA) "Machine Learning Based Integration of Proteome-Scale Interaction Modeling and Phenotypic Experiments to Design Small Molecules Drugs"
9:25 pm - 9:30 pm	Discussion
Tuesday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	Protein Structure Discussion Leader: Gaetano Montelione (Rutgers, the State University of New Jersey, USA)
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:45 am	Hao Wu (Harvard Medical School / Boston Children's Hospital, USA) "Making the Pore for Inflammasome Signaling"
9:45 am - 9:55 am	Discussion
9:55 am - 10:30 am	Christian Schoneich (University of Kansas, USA) "Chemical Degradation of Protein Therapeutics: Characterization of Novel Products Relevant for Stability and Immunogenicity"
10:30 am - 10:40 am	Discussion
10:40 am - 11:05 am	Coffee Break
11:05 am - 11:40 am	Jingke Weng (Whitehead Institute for Biomedical Research, Massachusetts Institute of Technology, USA) "Structural Basis for Divergent Evolution of Plant Specialized Metabolic Enzymes"
11:40 am - 11:50 am	Discussion
11:50 am - 12:05 pm	John Horton (University of Texas MD Anderson Cancer Center, USA) "Effects of Inhibition of the Catalytic Domain of Histone Lysine Demethylase KDM5"
12:05 pm - 12:10 pm	Discussion
12:10 pm - 12:25 pm	Wenjun Zheng (University at Buffalo, SUNY, USA) "Investigating the Structural Dynamics of the PIEZO1 Channel Activation and Inactivation by Coarse-Grained Modeling Based on Cryo-EM Maps"
12:25 pm - 12:30 pm	Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Separation Sciences Discussion Leader: Mohammad Alsayah (Genentech, USA)
7:30 pm - 7:35 pm	Introduction by Discussion Leader
7:35 pm - 8:05 pm	Susan Olesik (Ohio State University, USA) "Efficient Separations of Large Biological Compounds"
8:05 pm - 8:10 pm	Discussion
8:10 pm - 8:35 pm	Nelu Grinberg (Exemplify BioPharma, USA) "Vibrational Circular Dichroism Spectroscopy for the Determination of Supramolecular Interactions in Enantiomeric Separations"
8:35 pm - 8:40 pm	Discussion
8:40 pm - 9:10 pm	Daniel Armstrong (University of Texas at Arlington, USA) "Separations at Sensor Time Scales"
9:10 pm - 9:15 pm	Discussion
9:15 pm - 9:25 pm	Abraham Badu-Tawiah (The Ohio State University, USA) "Protein Biomarker Detection Using Portable Mass Spectrometers: Toward On-Demand Malaria Diagnosis"
9:25 pm - 9:30 pm	Discussion
Wednesday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	Mass Spectrometry in Biological/Biomarker Characterization Discussion Leader: Abraham Badu-Tawiah (The Ohio State University, USA)
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:45 am	David Russell (Texas A&M University, USA) "Native-ESI Ion Mobility-Mass Spectrometry: Enabling Technologies for Mapping Protein Conformationomes"
9:45 am - 9:55 am	Discussion
9:55 am - 10:20 am	Group Photo / Coffee Break
10:20 am - 10:55 am	Yu Xia (Tsinghua University, China) "Harnessing Radical Chemistry for the Analysis of Bio-Isomers via Mass Spectrometry"
10:55 am - 11:05 am	Discussion
11:05 am - 11:40 am	Lingjun Li (University of Wisconsin-Madison, USA) "Mass Spectrometry-Based Omics Strategies for Cerebrospinal Fluid Biomarker Discovery and Validation in Alzheimer's Disease"
11:40 am - 11:50 am	Discussion
11:50 am - 12:05 pm	Xin Yan (Stanford University, USA) "Aging Metabolomics Using Dual Imaging Methodologies: Desorption Electrospray Ionization Mass Spectrometry Imaging and Fluorescence Imaging"
12:05 pm - 12:10 pm	Discussion
12:10 pm - 12:30 pm	General Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
4:00 pm - 5:30 pm	Poster Session
5:30 pm - 7:30 pm	Advancing Pharmaceutical Discovery/Development Through Molecular Structural Elucidation Discussion Leader: Gaurav Chopra (Purdue University, USA)
5:30 pm - 5:35 pm	Introduction by Discussion Leader
5:35 pm - 6:05 pm	Karin Briner (Novartis, USA) "Creating New Medicines: Chemistry at the Interface with Multiple Disciplines"
6:05 pm - 6:10 pm	Discussion
6:10 pm - 6:40 pm	David Stirling (Genentech, USA) "Analytical Technologies to Expand the Drugable Space and Deliver New Therapeutic Modalities"
6:40 pm - 6:45 pm	Discussion
6:45 pm - 7:10 pm	Peter Wuelfing (Merck, USA) "Enabling Development of Novel Therapeutics Through Innovative Molecular Characterization: Examples of Success and Open Challenges from an Industrial Perspective"
7:10 pm - 7:15 pm	Discussion
7:15 pm - 7:25 pm	Yongchao Su (Merck Research Laboratories, USA) "Advancing Solid-State NMR Spectroscopy in Pharmaceutical Sciences"
7:25 pm - 7:30 pm	Discussion
8:00 pm - 9:00 pm	Dinner
Thursday
7:30 am - 8:30 am	Breakfast
8:30 am - 9:00 am	Business Meeting Nominations for the Next Vice Chair; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair
9:00 am - 12:30 pm	NMR in Advancing Drug Development Discussion Leader: Yongchao Su (Merck Research Laboratories, USA)
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:45 am	Ann McDermott (Columbia University, USA) "Protein Structures in Cell Signaling: Solid State NMR Studies of Ion Channels and Functional Amyloids"
9:45 am - 9:55 am	Discussion
9:55 am - 10:30 am	Gary Martin (Merck Research Laboratories, USA) "NMR Solutions for Previously Unsolvable Structural Problems"
10:30 am - 10:40 am	Discussion
10:40 am - 11:05 am	Coffee Break
11:05 am - 11:40 am	Kirk Gustafson (National Cancer Institute, NIH, USA) "NMR Characterization of Complex Natural Products: Opportunities and Challenges in Structure Elucidation"
11:40 am - 11:50 am	Discussion
11:50 am - 12:05 pm	Lalit Deshmukh (University of California, San Diego, USA) "Targeting the Transient Dark State of HIV-1 Nucleocapsid with Small Drug-Like Molecules"
12:05 pm - 12:10 pm	Discussion
12:10 pm - 12:30 pm	General Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Molecular Spectroscopic Imaging Discussion Leader: Matthew Lamm (Merck & Co., Inc., USA)
7:30 pm - 7:40 pm	Introduction by Discussion Leader
7:40 pm - 8:10 pm	Laurence Nafie (Syracuse University, USA) "Applications of Vibrational Optical Activity in the Pharmaceutical Industry Through Stereochemical Specification"
8:10 pm - 8:15 pm	Discussion
8:15 pm - 8:45 pm	Garth Simpson (Purdue University, USA) "Connecting Molecular Structure to Macroscopic Observables in Nonlinear Optical Imaging"
8:45 pm - 8:50 pm	Discussion
8:50 pm - 9:20 pm	Ji-Xin Cheng (Boston University, USA) "Seeing the Unseen in Living Systems Through Molecular Fingerprints"
9:20 pm - 9:30 pm	Discussion
Friday
7:30 am - 8:30 am	Breakfast
9:00 am	Departure