Thermodynamics and Transport Properties |
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| Session 738 - Molecular Modeling and Simulation of Complex Molecules | |||
| 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 | ||
| 738a | Molecular Simulation Study of Self-Assembly of Tethered V-Shaped Nanoparticles Trung D. Nguyen, Zhenli Zhang, Sharon C. Glotzer |
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| 738b | Coarse Grained Monte Carlo Simulations and Analytical Investigations of the Conformational Properties of Dendritic Polymers Leonidas Gergidis, Costas Vlahos, Marios Kosmas |
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| 738c | Retention of the Structural Properties of Cholesterol on the Coarse-Grained Level Kevin R. Hadley, Clare McCabe |
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| 738d | Predicting the Formation of Multiple Hydrates for a Complex Zwitterionic Drug Compound Neeraj Rai, Xin S. Zhao, J. Ilja Siepmann |
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| 738e | Estimation of Hydration Free Energy for Polyethylene Glycol Oligomers and the Relative Contributions of Hydrophobic and Short-Ranged ChEmical Interactions Sowmithri Utiramerur, Michael Paulaitis |
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| 738f | The 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 |
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| 738g | Re-Examination of the Effectiveness of Forced Atomistic Molecular Dynamics Simulations David Rigby |
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| 738h | Correlation among Molecule Relaxations In Multicomponent Asphalt Models Michael L. Greenfield, Liqun Zhang, Derek D. Li |
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