Gordon Research Conferences
PI_Conferences PI_Conferences_Past
Conference Program
 
Computational Chemistry
July 22-27, 2012
Mount Snow Resort
West Dover, VT
Chair:
Julia E. Rice

Vice Chair:
Jay W. Ponder

The Computational Chemistry GRC has been held biennially since 1986, with chairs alternating between industry and academia.

Computational Chemistry has traditionally spanned many separate fields, two of which are quantum chemistry and classical molecular modelling and simulation. These two worlds are now becoming increasingly coupled and it is one of the aims of the 2012 conference to highlight challenges at the boundaries where these come together. Topics will range from ab initio quantum chemistry and density functional theory for large complex systems to combined quantum/classical techniques to large scale simulations of biomolecules and polymers. There will be a focus on industrial applications as well as applications in astrochemistry. There will be an emphasis on methodological developments in areas such as polarizable force fields. The 2012 conference will adhere to the traditional GRC format: talks and posters will focus on new, unpublished work; extensive time will be set aside for discussion; and poster sessions will allow participants to show and discuss their work. It will bring together leading scientists from industry, academia and government to debate the latest advances in the field and to outline the challenges to come.


Contributors

SUNDAY
2:00 pm - 9:00 pmArrival and Check-in (Office Closed 6:00 pm - 7:00 pm)
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmReactions in the Condensed Phase
7:40 pm - 7:45 pmDiscussion Leader: Julia Rice (IBM Research, San Jose, CA, US)
7:45 pm - 8:30 pmKeynote Lecture: Ken Houk (University of California, Los Angeles, US)
"Computational exploration of reaction mechanisms, rates and selectivities"
8:30 pm - 8:45 pmDiscussion
8:45 pm - 9:15 pmWalter Thiel (Max-Planck-Institut fuer Kohlenforschung, Muelheim, Germany)
"Theoretical studies of enzymatic reactions"
9:15 pm - 9:30 pmDiscussion
9:30 pmReception
MONDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmCondensed Phase Quantum Chemistry I
9:00 am - 9:15 amDiscussion Leader: Hai Lin (University of Colorado, Denver, CO, US)
9:15 am - 9:45 amChristian Ochsenfeld (University of Munich, Germany)
"Linear scaling quantum chemical methods: QM and QM/MM schemes"
9:45 am - 9:55 amDiscussion
10:00 amGroup Photo / Coffee Break
10:30 am - 11:00 amKen Jordan (University of Pittsburgh, PA, US)
"Quantum Monte Carlo as a tool for surface adsorption and hydrogen-bonding"
11:00 am - 11:15 amDiscussion
11:15 am - 11:45 amBenedetta Mennucci (University of Pisa, Italy)
"Modeling the condensed phase with QM/classical methods: how far can we go?"
11:45 am - 12:00 pmDiscussion
12:00 pm - 12:20 pmSudip Roy (National Chemical Laboratory, Pune, India)
"Structural, dynamical and thermodynamical properties of carbon nanotube polycarbonate composites from multiscale simulation"
12:20 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmCondensed Phase Quantum Chemistry II
7:30 pm - 7:45 pmDiscussion Leader: Chris-Kryton Skylaris (University of Southampton, UK)
7:45 pm - 8:20 pmThomas Miller (California Institute of Technology, US)
"Exactly embedded DFT for modeling condensed phase chemical reactions"
8:20 pm - 8:35 pmDiscussion
8:35 pm - 9:10 pmEmily Carter (Princeton University, NJ, US)
"Accurate ab initio potential energy surfaces for molecule - metal surface dynamics including charge transfer from an exact embedding theory"
9:10 pm - 9:30 pmDiscussion
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmWater Structure & Dynamics
9:00 am - 9:15 amDiscussion Leader: Jeffry Madura (Duquesne University, PA, US)
9:15 am - 9:45 amSotiris Xantheas (Pacific Northwest National Lab, WA, US)
"Properties of liquid water with a flexible, polarizable, ab initio based interaction potential"
9:45 am - 9:55 amDiscussion
10:00 amCoffee Break
10:30 am - 11:00 amGiulia Galli (University of California, Davis, CA, US)
"Water using ab initio molecular dynamics"
11:00 am - 11:15 amDiscussion
11:15 am - 11:45 amTeresa Head-Gordon (University of California, Berkeley, CA, US)
"Intrinsically Disordered Proteins: When Water Really Matters"
11:45 am - 12:00 pmDiscussion
12:00 pm - 12:20 pmJudith Herzfeld (Brandeis University, MA, US)
"Cheap electrons for reactive molecular dynamics"
12:20 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmForce Field Developments I
7:30 pm - 7:45 pmDiscussion Leader: John Chodera (University of California, Berkeley,, US)
7:45 pm - 8:20 pmAlex MacKerell (University of Maryland, US)
"Towards a comprehensive polarizable macromolecular force field based on the CHARMM classical Drude oscillator model"
8:20 pm - 8:35 pmDiscussion
8:35 pm - 9:10 pmWilliam Noid (Pennsylvania State University, US)
"Coarse graining entropy, forces and structure"
9:10 pm - 9:30 pmDiscussion
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmForce Field Developments II
9:00 am - 9:15 amDiscussion Leader: Chris Bayly (OpenEye Scientific Software, NM, US)
9:15 am - 9:45 amPengyu Ren (University of Texas at Austin, TX, US)
"Free energy calculations with a polarizable force field"
9:45 am - 9:55 amDiscussion
10:00 amCoffee Break
10:30 am - 11:00 amMatthew Habgood (University College London, UK)
"No molecule is an island: how polarization and dispersion challenge crystal structure prediction"
11:00 am - 11:15 amDiscussion
11:15 am - 11:45 amAdri van Duin (Pennsylvania State University, PA, US)
"ReaxFF: concepts, limitations and initial applications to proteins"
11:45 am - 12:00 pmDiscussion
12:00 pm - 12:20 pmDaan Geerke (Vrije University, Amsterdam, The Netherlands)
"Atomic polarizabilities for use in biomolecular simulation"
12:20 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:00 pm - 7:30 pmBusiness 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 pmAstrochemistry
7:30 pm - 7:40 pmDiscussion Leader: Timothy Lee (NASA Ames Research Center, CA, US)
7:40 pm - 8:10 pmLou Allamandola (NASA Ames Research Center, CA, US)
"Astrochemistry and the role of UV-driven reactions in water-rich ices"
8:10 pm - 8:20 pmDiscussion
8:20 pm - 8:45 pmT. Daniel Crawford (Virginia Tech, US)
"Electronically Excited States and Interstellar Chemistry"
8:45 pm - 8:55 pmDiscussion
8:55 pm - 9:20 pmHelen Fraser (University of Strathclyde, Scotland)
"Challenges in modeling the solid state chemistry of star-forming regions"
9:20 pm - 9:30 pmDiscussion
THURSDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmBiomolecular Simulations
9:00 am - 9:15 amDiscussion Leader: Adrian Mulholland (University of Bristol, UK)
9:15 am - 9:45 amRoss Walker (UC San Diego, CA, US)
"Extreme acceleration of molecular dynamics simulations: sampling for the 99%"
9:45 am - 9:55 amDiscussion
10:00 amCoffee Break
10:30 am - 11:00 amDarrin York (Rutgers University, NJ, US)
"Next generation quantum simulation methods to study the origins of life"
11:00 am - 11:15 amDiscussion
11:15 am - 11:45 amRiccardo Baron (University of Utah, US)
"Molecular dynamics of a histone-binding nanoscale clamp"
11:45 am - 12:00 pmDiscussion
12:00 pm - 12:20 pmJean-Philip Piquemal (Sorbonne Université, Paris, France)
"Opening a chemical interpretation window on large biomolecular systems - inclusion of electron density models in next generation classical molecular dynamics"
12:20 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmIndustrial Applications
7:30 pm - 7:40 pmDiscussion Leader: Terry Stouch (Science for Solutions LLC, US)
7:40 pm - 8:10 pmHans-Joerg Limbach (Nestle, Switzerland)
"Simulation of crystallization processes in the food industry"
8:10 pm - 8:20 pmDiscussion
8:20 pm - 8:45 pmWilliam Swope (IBM Research, San Jose, CA, US)
"Simulations of star polymers: molecules with application as drug delivery vehicles"
8:45 pm - 8:55 pmDiscussion
8:55 pm - 9:20 pmAgnes Derecskei (Air Products & Chemicals Inc, PA, US)
"Silicon oxide atomic layer deposition from aminosilanes"
9:20 pm - 9:30 pmDiscussion
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDeparture

 
© 2014 Gordon Research Conferences Search | Contact | Terms of Use | Privacy Policy | Follow us: Facebook Twitter