144 Molecular Simulation and Modeling of Complex Molecules II

Monday, November 17, 2014: 12:30 PM
Crystal Ballroom A/F (Hilton Atlanta)
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:
Gaurav Arya
Email: garya@ucsd.edu

Co-chairs:
Andrew Paluch
Email: paluchas@miamioh.edu

Diwakar Shukla
Email: shukla@stanford.edu


12:30 PM
(144a) Invited Talk: Multi-Scale Modeling of the pH-Controlled Self-Assembly By Peptide Amphiphiles
Iris W. Fu and Hung D. Nguyen

12:49 PM
(144b) Examination of the Aggregation Behavior of Polymer Grafted Nanoparticles Using Molecular Simulation and Theory
Jessica D. Haley, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings

1:08 PM
(144c) Dynamics of Reactive Systems of Carbon Dioxide in Multifunctional Alkanolamines Using Thermodynamically Consistent Coarse-Grained Models with SAFT Mie Equation of State
Alexandros Chremos, Amparo Galindo, George Jackson and Claire Adjiman

1:27 PM
(144d) Molecular Dynamics Study of Hydrocarbon Adsorption on Dendrimers and Graphene Oxide for Water Purification
Ryan DeFever, Nicholas Geitner, Priyanka Bhattacharya, Pu-Chun Ke, Feng Ding and Sapna Sarupria

1:46 PM
(144e) Developing Peptoid Models Using Atomistic Simulations
Laura Weiser and Erik E. Santiso

2:05 PM
(144f) Counter-Ion Mediated Polyelectrolyte Interactions: Simulation and Theory
Maria Sammalkorpi, Hanne Antila and Paul R. Van Tassel

2:24 PM
(144g) The Secrets in Their Landscapes: Elucidating Activation Mechanism of Key Signaling Proteins for Selective Drug Design
Diwakar Shukla and Vijay Pande

2:43 PM
(144h) Toward a New Generation of Reactive and Non-Reactive Force Fields: Charge Equilibration and Electrostatic Energy Improvments
Saber Naserifar, Daniel Brooks and William A. Goddard III
See more of this Group/Topical: Engineering Sciences and Fundamentals
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