UCLA ICQC Satellite Symposium QM and MD of Organic and ...
UCLA ICQC Satellite Symposium QM and MD of Organic and ...
UCLA ICQC Satellite Symposium QM and MD of Organic and ...
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<strong>UCLA</strong> <strong>ICQC</strong> <strong>Satellite</strong> <strong>Symposium</strong><br />
<strong>QM</strong> <strong>and</strong> <strong>MD</strong> <strong>of</strong> <strong>Organic</strong> <strong>and</strong> Biological Reactivity<br />
June 21-23, 2012<br />
Organizers: Anastassia Alex<strong>and</strong>rova <strong>and</strong> K. N. Houk<br />
We are very grateful for generous financial support <strong>of</strong> this conference from Gaussian Inc.,<br />
Amgen Inc., Avila Therapeutics, Schrödinger LLC, <strong>and</strong> the American Chemical Society –<br />
Publications Division.<br />
Wednesday, June 20 Westwood Brewing Company<br />
6:00-9:00 p.m. Opening Reception<br />
Address: 1097 Glendon (0.3miles from Tiverton House)<br />
Food <strong>and</strong> Drinks provided by our sponsors!<br />
Thursday, June 21 IPAM<br />
8:00 Continental Breakfast <strong>and</strong> Registration<br />
8:45 a.m. Opening remarks – Ken Houk, Anastassia Alex<strong>and</strong>rova<br />
9:00-10:30 a.m. Computational <strong>Organic</strong> Chemistry (Silvia Osuna, Presiding)<br />
9:00-9:30 Wes Borden (U North Texas) Regiochemistry <strong>of</strong> the Ring Opening <strong>of</strong> 2,2-<br />
Dimethylcyclopropylcarbinyl Radical by Tunneling – Does Size Matter?<br />
9:30-10:00 Ken Houk (<strong>UCLA</strong>) Dynamics <strong>of</strong> Cycloadditions<br />
10:00-10:30 William A. Goddard (Caltech) First Principles Based Approaches to <strong>Organic</strong> <strong>and</strong><br />
Biological Reactivity<br />
10:30 a.m. C<strong>of</strong>fee<br />
11:00 a.m.–12:30 p.m. Enzymes <strong>and</strong> Proteins_(Peng Liu, Presiding)<br />
11:00-11:30 Keiji Morokuma (Emory / Kyoto) Mechanisms <strong>of</strong> Chemical Reactions <strong>of</strong> <strong>Organic</strong><br />
<strong>and</strong> Biomolecular Systems<br />
11:30-12:00 Rich Friesner (Columbia)<br />
12:00-12:30 Andrew Leach (AstraZeneca, U.K.) <strong>QM</strong> Studies <strong>of</strong> Heme Containing Enzymes<br />
12:30-5:00 p.m. Free Time<br />
5:00-7:00 p.m. Poster Session, Buffet Dinner - IPAM<br />
7:00-9:00 p.m. Computational <strong>Organic</strong> Chemistry (Martin Breugst, Presiding)<br />
7:00—7:30 Chuck Doubleday (Columbia) Molecular Dynamics <strong>of</strong> <strong>Organic</strong> Reactions<br />
Involving Diradicals<br />
7:30-8:00 William Hase (Texas Tech) Classical Chemical Dynamics Simulations <strong>of</strong><br />
Reaction Pathways. Comparisons with Quantum Dynamics, Theoretical Models,<br />
<strong>and</strong> Experiment
8:00-8:30 Marcel Swart (Universitat de Girona, Spain) Chemical Reactivity <strong>of</strong> Endohedral<br />
Fullerenes not needed Cascades<br />
8:30-9:00 Daniel Singleton (TAMU) Recrossing, Entropic Bifurcations, <strong>and</strong> Entropic<br />
Intermediates in Seemingly Concerted Pericyclic Reactions<br />
Friday, June 22 IPAM<br />
8:30 Continental Breakfast<br />
9:00-10:30 a.m. Enzymes <strong>and</strong> Proteins__(Manuel Sparta, Presiding)_______<br />
9:00-9:30 Gerrit Groenh<strong>of</strong> (Max Planck, Germany) Observe While It Happens: Catching<br />
Photoisomerization <strong>and</strong> Excitation Energy Transfer<br />
9:30-10:00 Sharon Hammes-Schiffer (Penn State) Hydrogen Bonding, Electrostatics, <strong>and</strong><br />
Conformational Motions in Enzyme Catalysis<br />
10:00-10:30 Ursula Rothlisberger (EPFL-Lausanne)<br />
10:30 a.m. C<strong>of</strong>fee<br />
11:00 a.m.–12:30 p.m. Computational <strong>Organic</strong> Chemistry (Yong Liang, Presiding)<br />
11:00-11:30 Robert Paton (Oxford, U.K.) Computational <strong>Organic</strong> Structure Elucidation,<br />
Verification, <strong>and</strong> Reactivity<br />
11:30-12:00 Zhixiang Yu (Peking Univ.) A Frontier Molecular Orbital Approach to Explore the<br />
Theoretical Foundations <strong>of</strong> the Mayr Equation<br />
12:00-12:30 Dean Tantillo (UC Davis) Dynamics <strong>of</strong> Terpene-Forming Carbocation<br />
12:30-4:00 p.m. Free Time<br />
4:00-7:00 p.m. Outdoor Barbeque (Dickson Court South)<br />
7:00-9:00 p.m. Metals in Biology ( Gonzalo Jimenez, Presiding)___<br />
7:00-7:30 Ulf Ryde (Lund U, Sweden) Comparison <strong>of</strong> Reaction Mechanisms <strong>of</strong> Mononuclear<br />
Mo Enzymes<br />
7:30-8:00 Anastassia Alex<strong>and</strong>rova (<strong>UCLA</strong>) Insight into Metalloenzyme Evolution Through<br />
Fast Multi-Scale Dynamics<br />
8:00-8:30 Kennie Merz (Florida) The End <strong>of</strong> End-Point Methods?<br />
8:30-9:00 Hrant Hratchian (Gaussian Inc.) Exploring the Dynamics <strong>of</strong> Transition Metal<br />
Catalyzed Reactions Using Reaction Pathways<br />
Saturday, June 23 IPAM<br />
8:30 Continental Breakfast<br />
9:00-10:30 a.m. Enzymes <strong>and</strong> Proteins_(Nihan Celebi Olcum, Presiding)___<br />
9:00 Alexei Stuchebrukhov (UC Davis)<br />
9:30-10:00 Yundong Wu (Peking Univ.)<br />
10:00-10:30 Michael Bartberger (Amgen Inc.) Structure-Based Design <strong>of</strong> Novel Inhibitors <strong>of</strong> the<br />
<strong>MD</strong>M2-p53 Interaction<br />
10:30 a.m. C<strong>of</strong>fee<br />
11:00 a.m.–1:00 p.m. Computational <strong>Organic</strong> Chemistry_(Arne Dieckmann, Presiding)
11:00-11:30 Orl<strong>and</strong>o Acevedo (Auburn) Elucidation <strong>of</strong> Solvent Effects from Water to Ionic<br />
Liquids on <strong>Organic</strong> <strong>and</strong> Biological Reactions<br />
11:30-12:00 Kwang Kim (Postech, Korea) Efficient Elecctron Dynamics Based on Planewave-<br />
Based Real-Time Time-Dependent Density Functional Theory: Vibronic Electronic<br />
Spectra <strong>and</strong> Coupled Electron-Nucleus Dynamic<br />
12:00-12:30 Steven Wheeler (Texas A&M) Origin <strong>of</strong> Stereoselectivity in N-Oxide Catalyzed<br />
Alkylation Reactions<br />
12:30-1:00 Richard Wong (National Univ. <strong>of</strong> Singapore) Enantioselective Organocatalytic<br />
Michael Reactions: Mechanistic Underst<strong>and</strong>ing <strong>and</strong> Bio-Inspired Catalyst Design<br />
12:30 p.m. Conclusion <strong>of</strong> <strong>Symposium</strong>
Poster Presentations (Martin Breugst <strong>and</strong> Xin Hong, organizers)<br />
Binding [Pt(IV)(dach)Cl_4] to GMP <strong>and</strong> Followed-up Reduction <strong>of</strong> Platinum<br />
J. V. Burda <strong>and</strong> F. Sebesta<br />
Computational Investigation into the Mechanism <strong>and</strong> Mode <strong>of</strong> Catalysis <strong>of</strong> an Enzyme-<br />
Catalyzed Diels-Alder Reaction.<br />
Ashay Patel, Osvaldo Gutierrez, <strong>and</strong> Kendall N. Houk<br />
Computational Studies <strong>of</strong> Z-Selective Olefin Metathesis with Chelated Ru Catalysts<br />
Peng Liu, Xiufang Xu, Xia<strong>of</strong>ei Dong, Yu Lan, Jesús García López, Lufeng Zou, Benjamin K.<br />
Keitz, Myles B. Herbert, Robert H. Grubbs, <strong>and</strong> Kendall N. Houk<br />
Construction <strong>of</strong> Highly Active Theozymes for Metalloenzymatic Diels Alder Reactions<br />
Gonzalo Jiménez-Osés <strong>and</strong> Kendall N. Houk<br />
Cooperative Effects in Recognition-Mediated Diels-Alder Reactions<br />
Arne Dieckmann <strong>and</strong> Kendall N. Houk<br />
Development <strong>of</strong> a Hybrid Method Combining Quantum Mechanical Calculations <strong>and</strong><br />
Discrete Molecular Dynamics for Metallo-Protein Modeling<br />
Manuel Sparta <strong>and</strong> Anastassia N. Alex<strong>and</strong>rova<br />
Development <strong>of</strong> Efficient Conceptual DFT based Reactivity Descriptors for Predicting<br />
the Regioselectivity <strong>of</strong> <strong>Organic</strong> <strong>and</strong> Biological Systems<br />
Rituparna Bhattacharjee, Soumen Saha, <strong>and</strong> Ram Kinkar Roy<br />
Electronic Origins <strong>of</strong> Conformational Preferences <strong>of</strong> Unsaturated Ethers<br />
Maren Podewitz, Robert S. Paton, Albert Eschenmoser, <strong>and</strong> Kendall N. Houk<br />
Elucidation <strong>of</strong> Nature's Choice for Catalytic Metals: A Comparative Study <strong>of</strong> Di-nickel<br />
Urease <strong>and</strong> Di-zInc β−lactamase<br />
Crystal E. Valdez <strong>and</strong> Anastassia N. Alex<strong>and</strong>rova<br />
Elucidation <strong>of</strong> the Intramolecular Diels-Alder Reaction <strong>of</strong> Tryptamine-Derived Zincke<br />
Aldehydes<br />
Hung V. Pham, David B. C. Martin, Christopher D. V<strong>and</strong>erwal, <strong>and</strong> Kendall N. Houk<br />
Fluorine as a Regiocontrol Element in Aziridinium Ion Ring Opening: A Computational<br />
Analysis<br />
Y.-h. Lam <strong>and</strong> Kendall N. Houk
Insights into the Molecular-level Mechanism <strong>of</strong> a Processive, Glycosylated Cellulase from<br />
Molecular Simulation <strong>and</strong> Quantum Mechanical Calculations<br />
Christina M. Payne, Seonah Kim, Michael E. Himmel, Michael F. Crowley, Robert S. Paton,<br />
<strong>and</strong> Gregg T. Beckham<br />
Long Scale Dynamics Unveil the Structural Basis <strong>of</strong> Improved Catalysis Achieved by<br />
Directed Evolution on LovD Mutants.<br />
Sílvia Osuna, Gonzalo Jiménez-Osés, <strong>and</strong> Kendall N. Houk<br />
Multistage Design <strong>of</strong> D-peptide Inhibitors Against Tau Amyloidogenesis<br />
Jiyong Park, Stuart Sievers, <strong>and</strong> David Eisenberg<br />
Origins <strong>of</strong> Stereoselectivites in Intramolecular Diels-Alder Cycloadditions Catalyzed by<br />
Chiral Imidazolidinones, <strong>and</strong> their Application to the Synthesis <strong>of</strong> Eunicellin<br />
Natalie C. James, Esra Bozkurt, Viktorya Aviyente, Joel Hooper, Andrew Holmes, <strong>and</strong><br />
Kendall N. Houk<br />
Pyramidalization <strong>of</strong> the Glycosidic Nitrogen Provides the Way for Efficient Cleavage <strong>of</strong><br />
the N-glycosidic Bond <strong>of</strong> 8-OxoG with the hOGG1 DNA Repair Protein<br />
Jakub Šebera, Lukáš Trantírek, Yoshiyuki Tanaka, <strong>and</strong> Vladimír Sychrovský<br />
Quantum Mechanical Design <strong>of</strong> Enzyme Active Sites for Photochemical Rearrangements<br />
Ricardo Matute <strong>and</strong> Kendall N. Houk<br />
Spectroscopy <strong>and</strong> Photophysics <strong>of</strong> Ruthenium (II) Polypyridyl Complexes Used as DNA<br />
Intercalators<br />
Chantal Daniel<br />
The Frozen Cage Model<br />
Marc Garcia-Borràs, Sílvia Osuna, Josep Maria Luis, Marcel Swart, <strong>and</strong> Miquel Solà<br />
The Role <strong>of</strong> Distortion Energy on 1,3-Dipolar Cycloadditions to Strained Cycloalkenes<br />
Steven Lopez <strong>and</strong> Kendall N. Houk<br />
Theoretical Exploration <strong>of</strong> the Mechanism <strong>of</strong> Rib<strong>of</strong>lavin Formation<br />
Martin Breugst, Albert Eschenmoser, <strong>and</strong> Kendall N. Houk<br />
Theoretical Study <strong>of</strong> C-O Bond Cleavage Manners <strong>of</strong> Glycosides: Reactivity Prediction<br />
for Endocyclic Cleavage in Glycosides with 2,3-trans Cyclic Protecting Groups<br />
Hiroko Satoh, Shino Manabe, Yukishige Ito, Hans P. Lüthi, Teodoro Laino, <strong>and</strong> Jürg Hutter<br />
Treatment <strong>of</strong> Halogen Bonding in the OPLS-AA Force Field<br />
Patric Schyman <strong>and</strong> William L. J
Local Organizers:<br />
Organizers <strong>and</strong> Program<br />
Anastassia Alex<strong>and</strong>rova <strong>and</strong> Ken Houk<br />
Registration, Name Tags, T-Shirt Design<br />
Silvia Osuna, Chair<br />
Manuel Sparta<br />
Gonzalo Jimenez<br />
Poster Session, Catalog<br />
Martin Breugst, Chair<br />
Xin Hong<br />
Opening Reception Organization<br />
Diana Yu, Chair<br />
Blanton Martin<br />
Local Activities, Entertainment, Directions, <strong>UCLA</strong> Facilities<br />
Crystal Valdez, Chair<br />
Steven Lopez<br />
Ashay Patel<br />
Poster Presentations<br />
Martin Breugst <strong>and</strong> Xin Hong
Area Map<br />
Tiverton House<br />
Westwood Brewing<br />
Company<br />
South<br />
Dickson<br />
plaza<br />
IPAM<br />
Chemistry
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