Friday, November 21, 2008: 8:00 AM-10:30 AM
Room 103-C (Pennsylvania Convention Center)

Thermodynamics and Transport Properties (01a)

#738 - Molecular Modeling and Simulation of Complex Molecules (01A17)
Advances in algorithms and force fields have enabled molecular simulations and models to progress beyond idealised cases. Simulation systems nowadays include molecules with multiple functional groups, multiple physical domains (which may or may not interact with each other), many charged sites, nontrivial repeat units, etc. Examples include small-molecule pharmaceuticals, asphaltenes and coal tars, heterogeneous catalysts, novel polymer backbones, ionic liquids, molecular recognition complexes, etc. Presentations are sought that demonstrate the application of molecular modeling and/or simulation methods to such complex molecules. The complex molecules may be isolated, present in a bulk phase, or within a mixture.
Chair:Michael L. Greenfield
CoChair:Elaine R. Chan
8:00 AMMolecular Simulation Study of Self-Assembly of Tethered V-Shaped Nanoparticles
Trung D. Nguyen, Zhenli Zhang, Sharon C. Glotzer
8:20 AMCoarse Grained Monte Carlo Simulations and Analytical Investigations of the Conformational Properties of Dendritic Polymers
Leonidas Gergidis, Costas Vlahos, Marios Kosmas
8:40 AMRetention of the Structural Properties of Cholesterol on the Coarse-Grained Level
Kevin R. Hadley, Clare McCabe
9:00 AMPredicting the Formation of Multiple Hydrates for a Complex Zwitterionic Drug Compound
Neeraj Rai, Xin S. Zhao, J. Ilja Siepmann
9:20 AMEstimation of Hydration Free Energy for Polyethylene Glycol Oligomers and the Relative Contributions of Hydrophobic and Short-Ranged Chemical Interactions
Sowmithri Utiramerur, Michael Paulaitis
9:40 AMThe Effects of Substitution and Degree of Polymerization on the Pka Values of Polymeric Polystyrene Sulfonic Acids
Hongbo Du, Haitao Dong, Ranil Wickramasinghe, Scott Husson, Xianghong Qian
10:00 AMRe-Examination of the Effectiveness of Forced Atomistic Molecular Dynamics Simulations
David Rigby
10:20 AMCorrelation among Molecule Relaxations In Multicomponent Asphalt Models
Michael L. Greenfield, Liqun Zhang, Derek D. Li

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