SUNDAY |
4:00 pm - 9:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | ENZYME MECHANISMS FROM ISOTOPE EFFECTS |
| Discussion Leader: W. Wallace Cleland (University of Wisconsin) |
7:40 pm - 8:15 pm | David Silverman (University of Florida) "Proton Transfer in Catalysis by Carbonic Anhydrase and Superoxide Dismutase" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 9:00 pm | Ralph Pollack (University of Maryland) "Experimental Evidence for Enzyme Enhanced Quantum Mechanical Hydrogen Tunneling by Ketosteroid Isomerase" |
9:00 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Poster Presentation: Yong (Tiger) Zhang (Albert Einstein College of Medicine) "Transition State structures of Plasmodium falciparum and human orotate phosphoribosyltransferases" |
9:25 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | BIOMOLECULAR STRUCTURE AND FUNCTION: A SYMPOSIUM IN HONOR OF MAURICE KREEVOY |
| Discussion Leader: Hans Limbach (Freie Universitaet Berlin) |
9:00 am - 9:35 am | Judith Klinman (University of California - Berkeley) "Hydrogen Tunneling in Enzymes: Impact on Our Understanding of Kinetic Isotope Effects and Enzyme Catalysis" |
9:35 am - 9:50 am | Discussion |
9:50 am - 10:25 am | Coffee Break / Group Photo (10:15 am) |
10:25 am - 11:00 am | Jacob Schaefer (Washington University - St. Louis) "Solids NMR Detection of in Vivo 13C and 15N Labeling of Plants and Bacteria" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:50 am | Giovanni Gadda (Georgia State University) "Partition Isotope Effects for Enzymatic Reactions Occurring Through Multiple Pathways: The Observed Kinetic Isotope Effect in the 2-Nitropropane Dioxygenase Reaction" |
11:50 am - 12:05 pm | Discussion |
12:05 pm - 12:20 pm | Poster Presentation: In-Sook Han Lee (Kangwon National University, Korea) "Hydride Transfer Reactions of 3-Methyl-2-phenylbenzothiazoline with π-Acceptors" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | ISOTOPIC METHODS OF ANALYSIS |
| Discussion Leader: David Perrin (UBC Vancouver) |
7:30 pm - 8:05 pm | Lingjun Li (University of Wisconsin) "Isotopic Labeling for Improved Quantitative Peptidomics and De Novo Sequencing" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:55 pm | Anil Modak (Cambridge Isotope Laboratories) "13C-Breath Tests In Personalized Medicine: A Comprehensive Overview" |
8:55 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Poster Presentation: Mathew J. Vetticatt (Texas A&M University) "Isotope Effects and Mechanism of Proline Catalyzed Aldol Reaction" |
9:25 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 11:15 am | ENVIRONMENTAL AND ATMOSPHERIC CHEMISTRY |
| Discussion Leader: Mark Thiemens (University of California - San Diego) |
9:00 am - 9:35 am | Gerardo Dominguez (University of California - San Diego) "Quantifying the Impact of Primary Sulfate from Marine Vessels Using Triple-Isotope Measurements of Oxygen in Aerosol Sulfate" |
9:35 am - 9:50 am | Discussion |
9:50 am - 10:25 am | Coffee Break |
10:25 am - 11:00 am | Vicki Grassian (University of Iowa) "Surface Reactions in Environmental Catalysis and Heterogeneous Atmospheric Chemistry" |
11:00 am - 11:15 am | Discussion |
11:15 am - 12:30 pm | THEORY AND COMPUTATION OF ISOTOPE EFFECTS - THEN AND NOW: A TRIBUTE TO MAX WOLFSBERG |
| Discussion Leader: Alexander Van Hook (University of Tennesee) |
11:15 am - 11:30 am | Vernon J. Shiner, Jr. (Indiana University) "Isotope Effects and Force Fields" |
11:30 am - 11:45 am | Alexander Van Hook (University of Tennessee) "Mass Dependent Coordinate and Condensed Matter Isotope Effects" |
11:45 am - 12:00 pm | Takanobu Ishida (SUNY - Stony Brook) "Dissecting Isotope Effects" |
12:00 pm - 12:15 pm | Martin Saunders (Yale University) "Ab Initio Calculation of Isotope Effects" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | HYDROGEN BOND STRUCTURE AND FUNCTION |
| Discussion Leader: Poul Erik Hansen (Roskilde University, Denmark) |
7:30 pm - 8:05 pm | Jan Jensen (University of Copenhagen, Denmark) "Amide Proton Chemical Shifts and Hydrogen Bonding in Proteins" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:55 pm | Ehud Pines (Ben Gurion University, Israel) "Primary Kinetic Isotope Effects in Photoacid-base Reactions Along Hydrogen-Bonding Networks in Aqueous Solutions" |
8:55 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Poster Presentation: Ivana Matanovic (Rudjer Boskovic Institute) "Quantum Treatment of Large Amplitude Motion in the Formic Acid Dimer and its Isotopologues" |
9:25 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | ORGANIC STRUCTURE AND REACTIVITY |
| Discussion Leader: Piotr Paneth (Technical University of Lodz, Poland) |
9:00 am - 9:35 am | Charles Perrin (University of California - San Diego) "Secondary Deuterium Isotope Effects on Acidity" |
9:35 am - 9:50 am | Discussion |
9:50 am - 10:25 am | Coffee Break |
10:25 am - 11:00 am | Andrew Bennet (Simon Frasier University) "Progress Towards the Real-time Monitoring of Enzymatic KIEs Using NMR Spectroscopy" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:50 am | Veronica Bierbaum (University of Colorado) "Isotopic Probes of Structure, Reactivity, and Mechanism in the Gas Phase" |
11:50 am - 12:05 pm | Discussion |
12:05 pm - 12:20 pm | Poster Presentation: Mathew P. Meyer (University of California - Merced) "New Methods for Kinetic Isotope Effect Measurement in Asymmetric Reactions" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business Meeting |
| (Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair) |
7:30 pm - 9:30 pm | ENZYME REACTION MECHANISMS |
| Discussion Leader: Paul Fitzpatrick (Texas A&M University) |
7:30 pm - 8:05 pm | Michael Toney (University of California - Davis) "Isotopic Free Energy Profiles for Alanine Racemase" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:55 pm | Anthony Sauve (Weill Cornell Medical College) "Kinetic Isotope Effects and Transition States for Reactions Catalyzed by Sirtuins" |
8:55 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Poster Presentation: Nigel Richards (University of Florida) "A gHMQC-Based NMR Assay for Investigating Ammonia Tunneling in Glutamine-Dependent Amidotransferases: Studies of Human Asparagine Synthetase" |
9:25 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | ISOTOPIC PROBES OF INORGANIC AND ORGANOMETALLIC REACTIVITY |
| Discussion Leader: Guy Lloyd-Jones (University of Bristol) |
9:00 am - 9:35 am | John Bercaw (California Institute of Technology) "Using Isotopes to Probe the Mechanisms of Reactions with Organotransition Metal Compounds" |
9:35 am - 9:50 am | Discussion |
9:50 am - 10:25 am | Coffee Break |
10:25 am - 11:00 am | John Groves (Princeton University)
"How Nature Uses Oxygen - Lessons from Enzymes and Model Compounds" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:50 am | Roy Periana (Scripps - Florida) "Isotopes in the Identification and Study of CH Conversion Catalysts" |
11:50 am - 12:05 pm | Discussion |
12:05 pm - 12:20 pm | Poster Presentation: Minori Abe (Tokyo Metropolitan University) "Ab Initio Quantum-Chemical Calculations of Isotope Fractionation in the U(III)-(IV) Exchange Reaction" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | COMPUTATIONAL CHEMISTRY AND ISOTOPE EFFECTS |
| Discussion Leader: Vicent Moliner-Ibàñez (Universitat Jaume I, Castelló. Spain) |
7:30 pm - 8:05 pm | Arieh Warshel (University of Southern California) "Computer Simulations as a Bridge Between Experimental Studies of Enzymes and Their Interpretation: Recent Confirmation of the Electrostatic Idea and Additional Evidences that Enzyme Catalysis Does Not Involve Dynamical Effects" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:55 pm | Darrin York (University of Minnesota) "Mechanisms of Phosphoryl Transfer Reactions: Merging Theory and Experiment" |
8:55 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Poster Presentation: Stepan Lenevich (University of Minnesota) "Evaluation of the Transition State Structure in the Enzymatic Farnesylation Reaction" |
9:25 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Depart |