|
FOMMS 2012 - Schedule at a Glance |
|||||
|
Session |
SUN |
MON |
TUE |
WED |
THU |
|
Morning |
|
Cyberinfrastructure & Future Trends |
Products and Processes |
Energy and Environment |
Effective Simulation of Complex Molecules |
|
Afternoon |
Registration |
Poster Session I |
Organized outings |
Poster Session II |
Workshop (Validation) |
|
Evening |
Keynote Lectures |
Multi-Resolution Modeling |
Workshop (Software Suites and Application Interfaces) |
Life Sciences |
Medal Lecture and Banquet |
Preliminary Program
All General Sessions will be located in [location TBD]
Sunday, July 22
5:00 – 7:00 pm Conference Registration
7:00 – 8:00 pm Welcome Reception (location TBD)
8:00 - 8:15 pm Welcome Address (Conference Chairs)
Prof. Edward Maginn (University of Notre Dame)
Prof. Kristen Fichthorn (Pennsylvania State University)
Prof. J. Ilja Siepmann (University of Minnesota)
8:15 - 9:00 pm Keynote Address
“Role of van der Waals interactions in physics, chemistry, and biology”
Prof. Matthias Scheffler (Fritz Haber Institute)
9:00 - 9:15 pm Discussion (led by Prof. Kristen Fichthorn, Pennsylvania State University)
9:15 - 11:00 pm Hospitality (location TBD)
Monday, July 23
Monday general sessions will be held in (location TBD)
8:30-11:50 am Session 1: Cyberinfrastructure and Future Trends
Presiding: Prof. David Kofke (University at Buffalo)
8:30 am Title TBD
Prof. Michael Greenfield (University of Rhode Island)
9:20 am “In silico testing requirements – multiple methods to assess skin penetration”
Dr. Bruce Murch (Procter and Gamble)
10:10 am Break
10:30 am “The data and compute-driven transformation of modern science”
Dr. Edward Seidel (National Science Foundation)
11:20 am Panel discussion
12:00-2:00 pm Lunch (on your own)
2:00-5:00 pm Contributed Poster Session 1 (location)
Presiding: Prof. Jayant Singh (IIT Kanpur)
7:00-9:30 pm Session 2: Multi-Resolution Modeling
Presiding: Prof. Jim Pfaendtner (University of Washington)
7:00 pm “Hydrogen tunneling, electrostatics, and conformation motions in enzyme catalysis”
Prof. Sharon Hammes-Schiffer (Pennsylvania State University)
7:50 pm Break
8:00 pm “Multi-resolution modeling and simulation for complex molecular systems”
Prof. Jhih-Wei Chu (University of California, Berkeley)
8:50 pm Panel discussion
9:30-11:00 pm Hospitality (location TBD)
Tuesday, July 24
Tuesday AM sessions will be held in (location TBD)
8:30-11:50 am Session 3: Products and Process Design
Presiding: Dr. Andrea Browning (Boeing)
8:30 am “Generating fundamental process kinetics for bio-oil production and use”
Prof. Phil Westmoreland (North Carolina State University)
9:20 am “Atomistic and coarse-grained simulations of polymer melts: Structure and properties”
Dr. Krzysztof Moorthi (Mitsui Chemicals)
10:10 am Break
10:30 am “Structure optimization: Crystals, molecules and processes”
Prof. Claire Adjiman (Imperial College)
11:20 am Panel discussion
12:00-7:00 pm Conference outings, free time
7:00-9:30 pm Workshop 1: Software Suites and Application Interfaces
(location TBD)
Presiding: Prof. J. Ilja Siepmann (University of Minnesota)
Prof. Kristen Fichthorn (Pennsylvania State University)
Dr. Wibe DeJong (NWChem)
Prof. Matthias Scheffler (FHI-aims software)
Dr. George Fitzgerald (Accelrys)
Dr. Hannes Schweiger (Materials Design)
Dr. Xenophon Krokidis (Scienomics)
Dr. Paul Crozier (LAMMPS)
Dr. Shyamal Nath (Culgi)
9:30-11:00 pm Hospitality (location TBD)
Wednesday, July 25
Wednesday AM sessions will be held in (location TBD)
8:30-11:50 am Session 4: Energy and Environment
Presiding: Prof. Randy Snurr (Northwestern University)
8:30 am “Using computational screening to accelerate discovery of nanoporous materials for energy applications”
Prof. David Sholl (Georgia Institute of Technology)
9:20 am “Ligand binding by protein probed with 3-D RISM microscope”
(Complex Fluids)
Prof. Fumio Hirata (Institute for Molecular Science)
10:10 am Break
10:30 am “Computational research on water at Pacific Northwest National Laboratory: Issues and approaches”
Dr. Bruce Garrett (Pacific Northwest National Laboratory)
11:20 am Panel discussion
12:00-2:00 pm Lunch (on your own)
2:00-5:00 pm Contributed Poster Session 2 (location TBD)
Presiding: Prof. Daniela Kohen (Carleton College)
7:00-9:30 pm Session 5: Life Sciences
Presiding: Prof. Baron Peters (University of California, Santa Barbara)
7:00 pm “Why don’t we find more polymorphs? The use of computed crystal energy landscapes as a complement to solid form screening”
Prof. Sarah (Sally) Price (University College London)
7:50 pm Break
8:00 pm “Simulations of protein aggregation”
Prof. Joan Emma Shea (University of California, Santa Barbara)
8:50 pm Panel discussion
9:30-11:00 pm Hospitality (location TBD)
Thursday, July 26
Thursday AM sessions will be held in (location TBD)
8:30-11:50 am Session 6: Complex Fluids
Presiding: Prof. Michael Greenfield (University of Rhode Island)
8:30 am “Selective gas adsorption in zeolotic imidazolate frameworks: Insights from molecular modeling and van der Waals density functional theory calculations” (Energy and Environment)
Prof. Mark Asta (University of California, Berkeley)
9:20 am “Directed assembly in liquid crystal suspensions and emulsions”
Prof. Juan de Pablo (University of Wisconsin)
10:10 am Break
10:30 am “Hydration and drying of biological and model substrates”
Prof. Pablo Debenedetti (Princeton University)
11:20 am Panel discussion
12:00-2:00 pm Lunch (on your own)
2:00-3:30 pm Workshop 2: Validation of Simulations (location TBD)
Presiding: Prof. J. Ilja Siepmann (University of Minnesota)
Prof. Kristen Fichthorn (Pennsylvania State University)
Prof. Ellad Tadmor (University of Minnesota)
Prof. Michael Shirts (University of Virginia)
5:00-6:15 pm FOMMS Medal Lecture
“Molecular Modeling and Simulation of Confined Nano-Phases”
Prof. Keith Gubbins (North Carolina State University)
Presiding: Prof. Edward Maginn (University of Notre Dame)
Introduction: Prof. Lev Gelb (University of Texas at Dallas)
6:30-9:30 pm Chair’s Reception and Conference Banquet (location TBD)
Screening of FOMMS: The Movie
Instructions for submitting a paper to the Theoretical Chemistry Accounts special issue are available here: link
Professor Keith Gubbins is the winner of the 2012 FOMMS Medal and will present an award lecture. We hope to see you there!!!
To subscribe to the FOMMS informational email list, click here
