Thursday
Friday
| Talk # | Time | Duration | Speaker | Title | ||||
|---|---|---|---|---|---|---|---|---|
| Registration | 8:00 | 50 | Shirley Wu - BI Patio or NE porch,Coffee | |||||
| Session A1: Biotechnology: GPCRs | ||||||||
| Chairs: Andres Jaramillo-Botero and Hyungjun Kim | ||||||||
| A00 | 9:10 | 10 | Wayne Johnson | The new Caltech Corporate Relations Initiative | ||||
| A01 | 9:20 | 15 | William A. Goddard III | Overview of MSC in 2012 | ||||
| A02 | 9:35 | 15 | Ravi Abrol | Computational molecular biology at the MSC | ||||
| A03 | 9:50 | 20 | Ravi Abrol | Prediction of GPCR conformational ensemblesand their role in physiological function | ||||
| A04 | 10:10 | 15 | Ravi Abrol | Probing the activation landscape of human cannabinoid CB1 receptor | ||||
| A05 | 10:25 | 15 | Caitlin Scott | Agonist and antagonist interactions with functional states of CB1 | ||||
| A06 | 10:40 | 15 | Soo-Kyung Kim | Structure plasticity of adenosine receptoractivation | ||||
| A07 | 10:55 | 15 | Soo-Kyung Kim | Predicted 3D structure Urotensin II receptor + novel ligands | ||||
| A08 | 11:10 | 10 | Soo-Kyung Kim | Predicted 3D structure kappa opioid receptor + novel ligands | ||||
| A09 | 11:40 | 15 | Andrea Kirkpatrick | Predicted Agonist-Bound Structures of GLP1 Receptor (Class B) | ||||
| A10 | 11:55 | 15 | Caitlin Scott | Predicted structure of mu-opioid receptor; Compare to xray structure | ||||
| A11 | 12:10 | 10 | Vaclav Cvicek | Structure prediction of Hydroxy-carboxylic acid receptor 1 (GPR81) | ||||
| A12 | 12:20 | 10 | Henry Levenson | Structure prediction of M5 Receptor and ligand binding sites | ||||
| A13 | 12:30 | 15 | Ravi Abrol | Role of TAS2R38 in the bitter-sweet story of GLP1 release | ||||
| Session A2: Biotechnology:Non-GPCRs | ||||||||
| Chairs: Smith Nielsen and Sergey Zybin | ||||||||
| A14 | 1:20 | 15 | Adam Griffith | Predicting Ligand Docking | ||||
| A15 | 1:35 | 12 | Fan Liu | Interaction Fcgamma Receptor with OmpA in Neonatal Meningitis | ||||
| A16 | 1:47 | 12 | Caitlin Scott | Identifying ligand binding sites in the glycosylated Ecgp96 protein | ||||
| A17 | 1:59 | 15 | Ravi Abrol | Bcl-2 protein family interactions control cell proliferation and apoptosis in pancreatic cancer | ||||
| A18 | 2:14 | 10 | Jose Mendoza-Cortes | O2 evolution for a Model of Oxygen Evolving Complex | ||||
| A19 | 2:24 | 10 | Tod Pascal | Dynamics RNA 3-way junction role of salt in determining the strucure | ||||
| A20 | 2:34 | 15 | Si-ping Han | Sensor activated siRNAs to detect cellular expression specific genes | ||||
| A21 | 2:49 | 10 | Soo-Kyung Kim | Subtype-selectivity of Histamine H3 receptor selective ligands | ||||
| A22 | 2:59 | 15 | Julius Su | Accelerating exploration of rough energy landscapes | ||||
| Session B: Frontiers QM | ||||||||
| B02 | 3:34 | 10 | Hyungjun Kim | Universal Dispersive Correction to Density Functional Theory: DFT-ulg Methods | ||||
| B03 | 3:44 | 15 | Jamil Tahir-Kheli | Origin of the Pseudogap in Cuprate High Temperature Superconductors | ||||
| B05 | 4:09 | 10 | Marco Nascimento | Alkali Halide Nanotubes: structures and relative stabilities. | ||||
| B06 | 4:19 | 10 | Hyungjun Kim | Graphene field-effect transistor without an energy gap | ||||
| Session C: Water remediation, Phase Equilibria, Thermodynamics, Solvation | ||||||||
| C01 | 4:29 | 15 | Mamadou Diallo | Advanced Polymeric Membranes and Sorbents for Water Purification | ||||
| C02 | 4:44 | 5 | Mamadou Diallo | Extracting precious metals from dirty water | ||||
| C03 | 4:49 | 10 | Hyeyoung Shin | Structure sampling of Polyethylene glycol(PEG) | ||||
| Dinner at the Goddard House | ||||||||
| D01 | 8:00pm | Sadas Shankar (Intel) | 4, 6, 10, ? The Road to Computational Materials Design | |||||
| Talk # | Time | Duration | Speaker | Title |
|---|---|---|---|---|
| Session E. Catalysis, Hydrocarbon Functionalization | ||||
| Chairs: Ravi Abrol | ||||
| E01 | 8:50 | 15 | Smith Nielsen | Progress Selective & Electrocatalytic Oxidation Hydrocarbons |
| E02 | 9:05 | 8 | Jeremy Suhardi | Selectivity in CH4 oxidation, Anion influence in Rh catalysts |
| E03 | 9:13 | 8 | Patrick Theofanis | Ligand effects in rhodium-catalyzed methane activation |
| E04 | 9:21 | 10 | Mu-Jeng Cheng | Strategies for functionalizing Metal-Carbon Bonds |
| E05 | 9:31 | 8 | Mu-Jeng Cheng | V=O bonds in porphyrins: can they activated alkanes |
| E06 | 9:39 | 8 | Mu-Jeng Cheng | The rebound mechanism for CH4 to CH3OH in Mn=O porphyrins |
| E07 | 9:47 | 10 | Wei-Guang Liu | O2 activation in Pt homogeneous catalysts |
| E08 | 9:57 | 10 | William A. Goddard III (lianchi) | The mechanism of propene activation on the M2 VMoNbTeOx catalysts |
| E09 | 10:07 | 8 | Ekaterina Tkatchouk | Mechanism transition metal catalyzed polymerization of a-amino acid-N-carboxyanhydrides |
| Session F. Fuel cells, Batteries, Solar, Environmental | ||||
| Chair: Soo-Kyung Kim | ||||
| F01 | 10:15 | 15 | Boris Merinov | Progress in Fuel Cell Research in MSC |
| F02 | 10:30 | 10 | William A. Goddard III (Yao Sha) | Mechanism of Oxygen Reduction Reaction at Pt FC cathode |
| F03 | 10:40 | 8 | William A. Goddard III (Yao Sha) | Mechanism of Oxygen Reduction Reaction at Pt3Ni cathode |
| F04 | 10:48 | 8 | Ted Yu | Mechanism of Oxygen Reduction Reaction at Pt3Co cathode |
| F05 | 11:16 | 8 | Ho-Cheng Tsai | Mechansim of ORR on Pt3Os catalysts |
| F06 | 11:24 | 8 | Ho-Cheng Tsai | Mechansim of ORR Pt/W(110) core-shell catalysts |
| F07 | 11:32 | 15 | Ted Yu | Mechansim of Nafion degradation in FC |
| F08 | 11:47 | 10 | Jason Crowley | Imidazolium-Functionalized Polyethersulfones for Alkaline Fuel Cells |
| F09 | 11:57 | 10 | Hyungjun Kim | Structure and properties of the LixC6O6 organic cathode |
| F10 | 12:07 | 10 | Jiwon Jeon | Studies Dye-Sensitized Solar Cells using ionic liquid solvent |
| F11 | 12:17 | 15 | Hai Xiao | Studies CIGS solar cells: band offsets at Cu(In,Ga)Se2/CdS Interface |
| F12 | 12:32 | 10 | JeonSeokmin | Water Adsorption and Decomposition on the Ga-rich GaP (001)(24) Surface |
| Session G Nanotechnology/Multiscale | ||||
| Chair: Julius Su | ||||
| G01 | 1:12 | 15 | A Jaramillo-Botero | Overview multiscale research at MSC |
| G02 | 1:27 | 10 | Hai Xiao | Effective core approximation in eFF |
| G03 | 1:37 | 10 | Patrick Theofanis | Formation conductive state in Non-adiabatic dynamics of shocked polyethylene |
| G04 | 1:47 | 10 | Patrick Theofanis | Electron emission during high strain rate fracture of silicon |
| G05 | 1:57 | 10 | A Jaramillo-Botero | Hypervelocity impact fragmentation molecules (Cassini Saturn flyby) |
| G06 | 2:07 | 10 | A Jaramillo-Botero | Molecular origin of fracture in Portland cement (ettringite hydration) |
| G07 | 2:17 | 3 | John Wendel | Developing ReaxFF for Calcium silicates in cement hydration |
| G08 | 2:20 | 8 | Hai Xiao | Surface reactions on silica; mitigating surface damage |
| G09 | 2:28 | 10 | Jason Crowley | Thermodynamics water intake and structure in Acrylic latex films |
| G10 | 2:38 | 8 | David Lehtihet | New methods building dense amorphous polymer membranes |
| G11 | 2:42 | 5 | Qi An | In-silico DNA nanopore sequencing device design |
| G12 | 2:47 | 8 | Jose Mendoza-Cortes | Template directed formation of molecular machines |
| G13 | 2:55 | 15 | Si-ping Han | Wafer scale integration of DNA nanotechnology with conventional electronics |
| G14 | 3:20 | 8 | Ekaterina Tkatchouk | QM Characterization of redox states for a stable tetraradical |
| G15 | 3:28 | 8 | Wei-Guang | VB description of a stable tetraradical |
| G16 | 3:36 | 8 | Hyungjun Kim | High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations |
| C04 | 3:44 | 9 | Tod Pascal | MD predictions of entropy and free energy |
| C05 | 3:53 | 9 | Tod Pascal | Entropy and the driving force for water filling of CNTs |
| C06 | 4:02 | 8 | Tod Pascal | A new concept for water desalination using low energy forward osmosis |
| C07 | 4:10 | 9 | Tod Pascal | How to make polymers smart |
| B01 | 4:19 | 10 | William A. Goddard III | The XYGJ-OS method of DFT: rigorous inclusion of London Dispersion |
| B04 | 4:29 | 10 | Ted Yu | Relation Band Density States Pure Metals to ORR Catalytic Activity |
| F13 | 4:39 | 10 | Jose Mendoza-Cortes | Energy storage in Metal-Organic Frameworks and Covalent Organic Frameworks |
| Session H Energetic Materials and extreme conditions | ||||
| Chair: | ||||
| H01 | 4:49 | 10 | Sergey Zybin | Overview Simulations of Engertic Materials and Propellents |
| H02 | 4:59 | 10 | Sergey Zybin | Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF |
| H03 | 5:09 | 10 | Qi An | Origin of Hot spot formation in shocked polymer bonded explosives |
| H04 | 5:19 | 10 | Qi An | The compressive shear model of shock sensitivity |
| H05 | 5:29 | 10 | Qi An | Shock-induced deformation and spallation of Cu bicrystals and nanoparticles |
| H06 | 5:39 | 15 | Wei-Guang Liu | Pre-ignition reactions of hypergolic fuels |
| H07 | 5:54 | 5 | William A. Goddard III | MSC2012 summary |