222 Molecular Simulation and Modeling of Complex Molecules

Monday, November 14, 2016: 3:15 PM - 5:45 PM
Yosemite A (Hilton San Francisco Union Square)
Description:
We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Sponsor:
Thermodynamics and Transport Properties

Chair:
Phanourios Tamamis
Email: tamamis@tamu.edu

Co-Chair:
Ahmadreza F. Ghobadi
Email: ahmadg@udel.edu

- indicates paper has an Extended Abstract file available on the online proceeding.


3:15 PM
(222a) The Relationship Between Chitinase Binding Affinity, Processivity, and Work Required to Decrystallize β-Chitin
Suvamay Jana, Christina M. Payne, Anne G. Hamre and Morten Sørlie

3:30 PM
Break

3:45 PM
(222c) Studying Peptoid Side-Chain/Structure Relationships Using Metadynamics and the  Generalized Charmm  Force Field
Laura Weiser and Erik E. Santiso

4:00 PM
(222d) Reactive Molecular Dynamics Simulation of Liquid Water and Ice Crystal (Ice-1h)  Using a New Generation of Reactive Force Fields Based on Polarized Charge Distributions and Valance Bond Concepts
Saber Naserifar, Sergey Zybin, Andres Jaramillo-Botero and William A. Goddard III

4:15 PM
(222e) Effect of Functionalization on Surfactant Activity of Amphipathic Surfactants – Physics of Bile Salts and Counter-Ions in Aqueous Suspensions of Single-Walled Carbon Nanotubes
Ketan S. Khare and Frederick R. Phelan Jr.

4:30 PM
(222f) Investigating the Planarity of Aromatic Rings in Biomolecular Modeling
Faramarz Joodaki, Lenore M. Martin and Michael L. Greenfield

4:45 PM
(222g) Probing the Structure and Aggregation Features of 1-N-alkyl-3-Methyl Imidazolium Octylsulfate Ionic Liquid Homologous Series Using Molecular Dynamics Simulations
Utkarsh Kapoor and Jindal K. Shah

5:00 PM
(222h) Bulk Property Changes in Glassy Materials Induced By Photoisomerization of Azobenzene
Lucas Antony, Juan De Pablo, Mark Ediger, Sankaran Thayumanavan, Yue Qiu and Poornima Rangadurai

5:15 PM
(222i) Multi-Scale Modeling of Periodic Mesoporous Silica Materials: Exploring the Role of Silica Oligomers
Szu-Chia Chien, Germán Pérez-Sánchez, M. Natália D. S. Cordeiro, José R. B. Gomes, Miguel Jorge, Scott M. Auerbach and Peter A. Monson
File available
5:30 PM
(222j) Dsmc Simulations of Leading Edge Flat-Plate Boundary Layer Flows at High Mach Number
Dr. Sahadev Pradhan
See more of this Group/Topical: Engineering Sciences and Fundamentals
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