Contributed presentations will be 20'-long including 3' for questions.
Monday, May 21, 2012| Time | Event |
|---|
| 7:30–8:00 | Light Breakfast |
| 8:00–8:10 | Opening Remarks |
| 8:10–9:00 | Sohail Murad, University of Illinois, Chicago
Fluid and Nanoparticle Transport in Lipid Bilayer Membranes Using Coarse Grained Molecular Dynamics Simulations |
| 9:00–9:20 | Biological pigment-protein complexes for solar light harvesting
William P. Bricker, P. Colletti, L. Holyoke,
S. Kova'cs, Cynthia S. Lo |
| 9:20–9:40 | Unraveling the mechanism of a DNA nanotechnology: the 10-23 DNAzyme
Maggie Linak, Kevin D. Dorfman |
| 9:40–10:10 | Coffee Break |
| 10:10–10:30 | Multiple Length Scales in Room Temperature Ionic Liquids
Hemant K. Kashyap, J. J. Hettige, H. V. R. Annapureddy and Claudio J. Margulis |
| 10:30–10:50 | A multiscale coarse‐grain approach towards understanding the role of biomineralization proteins in the formation of magnetite nanoparticles
Pooja Arora and Monica H. Lamm |
| 10:50–11:10 | An Investigation of the Mechanical Properties of Biological Membranes Using Coarse‐grained Molecular Dynamics Simulations
Huajun Yuan, Bo Song, S. V. Pham, C. J. Jameson, and Sohail Murad |
| 11:10–11:30 | Development of a Novel Reverse Coarse Graining Method for Molecular Dynamics Simulations: Including conservation of momentum acrosssimulation resolutions.
Anthony R. Braun, Elliott Surber, and Jonathan N. Sachs |
| 11:30–11:50 | How to Optimize Binding through Coupling of Physical Interactions, Molecular Organization and Chemical State.
Rikkert J. Nap and Igal Szleifer |
| 12:00–12:30 | Lunch Break |
| 13:30–13:50 | Thermo‐physical and Transport Properties of Condensed Phase Uranyl Systems via Molecular Simulations
Surya Prakash Tiwari, Neeraj Rai, and Edward J. Maginn |
| 13:50–14:10 | Perturbation Theory for Continuous Potential Models
J. Richard Elliott and Ahmad F. Ghobadi |
| 14:10–14:30 | From Ab Inito Based Fragmentation Models to Coarse‐grained Molecular Dynamics
Yana A. Kholod and Mark S. Gordon |
| 14:30–14:50 | Velocity Shearing and Scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients
Shenyu Kuang and J. Daniel Gezelter |
| 14:50–15:10 | Comparison of Microcanonical and Canonical Temperatures in Paramagnetic Spin Lattices and Other Two‐Level Systems
Calley N. Eads, Joe D. Mashburn, Harry B. Fannin and Mark B. Masthay |
| 15:10–15:40 | Coffee Break |
| 15:40–16:00 | Saturated Vapor Pressure and Liquid‐Vapor Surface Tension of the Supercooled Lennard‐Jones Liquid
Rebecca K. Lindsey, S. M. Charan, S. J. Keasler, and J. Ilja Siepmann |
| 16:00–16:20 | Nature of Nonequilibrium Steady States in a Simplified Farmer‐Kauffman Model
J. W. Halley, Ivan Fedorov and Aaron Wynveen |
| 16:20–16:40 | Cluster Expansions of Dissociative Oxygen Adsorption on Metal (111) Surfaces: A Separation of Electronic and Strain Effects
David J. Schmidt, William F. Schneider,Wei Chen, and Christopher M. Wolverton |
| 16:40–17:00 | Precise Determination of the Vapor‐liquid Coexistence Curve of Lennard Jonesium: Potential truncation, tail correction and system size
Mohammadhasan Dinpajooh, Douglas Allan, and J. Ilja Siepmann |
| 17:00–17:20 | Stochastic simulations of biochemical reaction networks
Patrick Smadbeck, Y. N. Kaznessis |
| 18:00–20:00 | Dinner — McNamara Alumni Center |
Tuesday, May 22, 2012| Time | Event |
|---|
| 7:30–8:00 | Light Breakfast |
| 8:10–9:00 | David Corti, Purdue University
On the Interfacial Thermodynamics of Nanoscale Embryos: Can Surface Tension Be Negative? |
| 9:00–9:20 | Molecular simulation study of the dynamics of CO2‐ Ionic Liquid (IL) 1‐Butyl‐ 3‐Methyl‐Imidazolium bis(trifluoromethanesulfonyl)imide [bmim][NTf2] mixtures
S. Budhathoki, Jindal Shah, E.Hazelbaker, A.Kathiar, S.Vasenkov,E. Maginn |
| 9:20–9:40 | Molecular Insights for the Optimization of Solvent‐based SelectiveExtraction of Ethanol from Fermentation Broths
Samuel Keasler, J. L. Lewin, N. E. Schultz, R. B. Ross, N. M. Gryska, M. Nakamura and J. Ilja Siepmann |
| 9:40–10:10 | Coffee Break |
| 10:10–10:30 | A coarse‐grained model for the crystalline structure of I‐ cellulose, based on force matching
Sergiy Markutsya, Monica H. Lamm |
| 10:30–10:50 | Fundamental equations of state from molecular simulation data
Rolf Lustig, Gabor Rutkai and Jadran Vrabec |
| 10:50–11:10 | Transitions of a tethered chain molecule under tension
Jutta Luettmer‐Strathmann, Wolfgang Paul, Kurt Binder |
| 11:10–11:30 | Partition function zeros and phase transitions of a polymer chain
Mark P. Taylor and Pyie Phyo Aung |
| 11:30–11:50 | Monte Carlo simulations of multi‐component adsorption in zeolites from aqueous solution
Peng Bai, Michael Tsapatsis, J. Ilja Siepmann |
| 11:50–12:10 | Swelling and Shrinking of Sugar-Sensitive Hydrogels—Experiments and Modeling
Ronald A. Siegel and Arum Kim |
| 12:10–12:30 | Multiscale Models of Antimicrobial Peptides
Dan Bolintineanu, Katherine Volzing, Yiannis Kaznessis |
| 12:30–13:45 | Closing Comments — Lunch — Departure |
