Molecular Simulation and Modeling of Complex Molecules II | AIChE

Other Sites & Tools

Technical Groups

Molecular Simulation and Modeling of Complex Molecules II

Chair(s)

Arya, G., University of California, San Diego

Co-chair(s)

Paluch, A., Miami University
Shukla, D., University of Illinois Urbana-Champaign

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.

Presentations

12:30 PM
(144a) Invited Talk: Multi-Scale Modeling of the pH-Controlled Self-Assembly By Peptide Amphiphiles
12:49 PM
(144b) Examination of the Aggregation Behavior of Polymer Grafted Nanoparticles Using Molecular Simulation and Theory
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
1:27 PM
(144d) Molecular Dynamics Study of Hydrocarbon Adsorption on Dendrimers and Graphene Oxide for Water Purification
1:46 PM
(144e) Developing Peptoid Models Using Atomistic Simulations
2:05 PM
(144f) Counter-Ion Mediated Polyelectrolyte Interactions: Simulation and Theory
2:24 PM
(144g) The Secrets in Their Landscapes: Elucidating Activation Mechanism of Key Signaling Proteins for Selective Drug Design
2:43 PM
(144h) Toward a New Generation of Reactive and Non-Reactive Force Fields: Charge Equilibration and Electrostatic Energy Improvments

Topics 

Thermodynamics

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

More Conference Links