SUNDAY |
4:00 pm - 8:00 pm | Arrival and Check-in (Office Closed 6:00 pm - 7:45 pm) |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | ISOTOPES IN MEDICINE |
| Discussion Leader: Ronald Kluger (University of Toronto) |
7:40 pm - 8:20 pm | Henri Brunengraber (Case Western Reserve University) "A New Class of Acyl-CoA Esters, 4-Phosphoacyl-CoAs, are Intermediates in One of Two New Catabolic Pathways of 4-Hydroxyacids (Products of Peroxidation of Lipids and Drugs of Abuse)" |
8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:15 pm | J. Thomas Brenna (Cornell University) "Natural Isotope Variation to Detect Doping with Performance-Enhancing Drugs in Sports" |
9:15 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
8:30 am | Group Photo |
9:00 am - 12:30 pm | HEAVY ATOM ISOTOPE EFFECTS |
| Discussion Leader: Nigel Richards (University of Florida) |
9:00 am - 9:35 am | Justine Roth (Johns Hopkins University) "Oxygen Reactivity of Enzymes in Relation to Small Molecules Probed Using O-18 Isotope Effects" |
9:35 am - 9:45 am | Discussion |
9:45 am - 10:10 am | Richard Armstrong (Vanderbilt University) Judith Klinman (University of California, Berkeley) "Lawrence Schaad and the Swain-Schaad Relationship" |
10:10 am - 10:40 am | Coffee Break |
10:40 am - 11:15 am | Alvan Hengge (Utah State University) "Protein Motions in Catalysis by Protein Tyrosine Phosphatases" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:05 pm | Michael Harris (Case Western Reserve University) "Kinetic Isotope Effect Analyses of RNA 2'-O-transphosphorylation Reactions" |
12:05 pm - 12:20 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 MODELING OF ISOTOPE EFFECTS |
| Discussion Leader: Piotr Paneth (Technical University of Łódz) |
7:30 pm - 8:05 pm | Vicente Moliner (Universitat Jaume I) "Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? The FDH Case" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:40 pm | Kin-Yiu Wong (University of Minnesota) "Primary Kinetic Isotope Effects on Protonation of Ring-Substituted α-Methoxystyrenes from Ab Initio Path-Integral Calculations" |
8:40 pm - 9:15 pm | Jiali Gao (University of Minnesota) "Differential Quantum Effects between an Enzymatic and the Corresponding Uncatalyzed Reaction from Path-Integral QM/MM Simulations" |
9:15 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | ISOTOPE EFFECTS: FROM MODEL STUDIES TO ENZYME CATALYSIS |
| Discussion Leader: Barbara Schowen (University of Kansas) |
9:00 am - 9:20 am | Hans Limbach (Freie Universitaet Berlin) "NMR Studies of Proton and Deuteron Bridges" |
9:20 am - 9:30 am | Peter Tolstoy (Freie Universitaet Berlin) "Combined UV-NMR Studies of Proton and Deuteron Bridges" |
9:30 am - 9:40 am | Discussion |
9:40 am - 10:05 am | Andrew Bennet (Simon Fraser University) "Flexibility in Sialidase Catalysis Probed by Heavy Atom KIEs" |
10:05 am - 10:15 am | Discussion |
10:15 am - 10:45 am | Coffee Break |
10:45 am - 11:10 am | Ian Williams (University of Bath) "Ensemble-Averaged QM/MM Kinetic Isotope Effects for SN2 Reactions in Solution and Enzyme-Catalyzed" |
11:10 am - 11:20 am | Discussion |
11:20 am - 11:45 am | Ildiko Kovach (Catholic University of America) "Short-Strong Hydrogen-Bonds in Support of the Inhibition of Human α-Thrombin" |
11:45 am - 11:55 am | Discussion |
11:55 am - 12:20 pm | Daniel Quinn (University of Iowa) "Tetrahedral Intermediate Stabilization and Catalytic Power in Cholinesterase Catalysis" |
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 PROBES IN GENOMIC ENZYMOLOGY |
| Discussion Leader: Debra Dunaway-Mariano (University of New Mexico) |
7:30 pm - 8:05 pm | Tadhg Begley (Texas A&M University) "Mechanistic Insights on Complex Enzymatic Reactions using Isotopically-Labeled Substrates: PLP synthase, Thiamin Pyrimidine Synthase and Uracil Hydrolase" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:40 pm | Pinghua Liu (Boston University) "Mechanistic studies of IspG and IspH in isoprenoid biosynthesis using stable isotopes" |
8:40 pm - 9:15 pm | John Gerlt (University of Illinois) "OMP Decarboxylase: Mechanism and Rate Enhancement" |
9:15 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | ISOTOPIC PROBES OF ORGANIC REACTION MECHANISMS |
| Discussion Leader: Dean Tantillo (University of California, Davis) |
9:00 am - 9:35 am | Matthew Meyer (University of California, Merced) "Using Occam's Razor in a Bar Fight: New Applications of Isotope Effects" |
9:35 am - 9:50 am | Discussion |
9:50 am - 10:10 am | Brian Ohta (Villanova University) "The Symmetry of Halonium Ions" |
10:10 am - 10:40 am | Coffee Break |
10:40 am - 11:15 am | Weston Borden (University of North Texas) "Experimental Indications of Tunneling in Organic and Organometallic Reactions - Calculations Tell Experimentalists Where to Look and What to Look For" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:05 pm | Charles Perrin (University of California, San Diego) "Symmetry of Hydrogen Bonds" |
12:05 pm - 12:20 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 | PROTON TRANSFER REACTIONS |
| Discussion Leader: Daniel O’Leary (Bowdoin College) |
7:30 pm - 8:05 pm | Sharon Hammes-Schiffer (Pennsylvania State University) "Unusual Kinetic Isotope Effects in Proton-Coupled Electron Transfer Reaction" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:40 pm | Yun Lu (Southern Illinois University, Edwardsville) "Temperature-Dependent Deuterium Kinetic Isotope Effects of an Alcohol Dehydrogenase Model Reaction" |
8:40 pm - 9:15 pm | Kevin Peters (University of Colorado) "A Theory-Experiment Conundrum for Proton Transfer" |
9:15 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | ISOTOPIC PROBES FOR ENZYMATIC REACTION MECHANISMS |
| Discussion Leader: Andrew Murkin (University at Buffalo) |
9:00 am - 9:35 am | Paul Cook (University of Oklahoma) "Mechanism of Saccharipine-Dehydrogenase" |
9:35 am - 9:50 am | Discussion |
9:50 am - 10:10 am | John Rubach (GlaxoSmithKline) "Solvent Kinetic Isotope Effects on Catalysis by Cathepsin C Uncover Substrate Dependent Rate-Limiting Steps" |
10:10 am - 10:40 am | Coffee Break |
10:40 am - 11:15 am | Paul Fitzpatrick (University of Texas at San Antonio) "Mechanisms of Flavoprotein Oxidases" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:05 pm | Amnon Kohen (University of Iowa) "Qualitative and Quantitative Use of Isotopes in Mechanistic Studies of Enzymes" |
12:05 pm - 12:20 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 | ISOTOPES AT THE FRONTIERS OF SCIENCE |
| Discussion Leader: V. Jack Shiner Jr (Indiana University) |
7:30 pm - 8:05 pm | Dan Singleton (Texas A&M University) "Newtonian Kinetic Isotope Effects" |
8:05 pm - 8:20 pm | Discussion |
8:20 pm - 8:40 pm | Rory More O’Ferrall (University College Dublin) "Disappearance of a Large Primary Isotope Effect in the Base-Catalysed Dehydration of Benzene-1,2-Dihydrodiols" |
8:40 pm - 9:15 pm | Vern Schramm (Albert Einstein College of Medicine) "Transition State Structures for Difficult Enzymes" |
9:15 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |