360 Molecular Simulation and Modeling of Complex Molecules II

Tuesday, November 10, 2015: 12:30 PM - 3:00 PM
255B (Salt Palace Convention Center)

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.

Thermodynamics and Transport Properties
Diwakar Shukla Email: diwakar@illinois.edu
Mark J. Uline Email: uline@cec.sc.edu
- indicates paper has an Extended Abstract file available on CD.

12:30 PM
(360a) Molecular Modeling, Simulation, and Structure Determination of GLP1/GLP1R Complex for Type-2 Diabetes
Melis Yildirim, Chris A. Kieslich, Phanourios Tamamis and Christodoulos A. Floudas

12:50 PM
(360b) Multiscale Models for Peptoid Simulations
Laura Weiser and Erik E. Santiso

1:10 PM
(360c) Force Fields Induce Nonplanar Structures for Planar Rings in Some Amino Acids
Faramarz Joodaki, Lenore M. Martin and Michael L. Greenfield

2:10 PM
(360f) First Principles Molecular Dynamics Simulations of Deep Eutectic Solvent Systems
J. Ilja Siepmann, Evgenii Fetisov, David B. Harwood, Samah E. E. Warrag and Cor J. Peters

File available
2:50 PM
See more of this Group/Topical: Engineering Sciences and Fundamentals