2013 AIChE Annual Meeting

Session: Model Development for Biomolecular Systems

Papers on the development of atomistic and coarse-grained models for the study of biological systems.

Chair

Jeffery Klauda, University of Maryland

Co-Chair

Mark J. Uline, U. South Carolina

Presentations

08:30 AM

(261a) Molecular Understanding of the Hydration of Zwitterionic Moieties: Effect of Charged Groups
Qing Shao, Shaoyi Jiang

08:44 AM

(261b) Biomolecular Simulations With the Transferable Potentials for Phase Equilibria: Extension to Phosphlipids
Navendu Bhatnagar, Jeffrey Potoff, Ganesh Kamath

08:58 AM

(261c) Simulation Studies On Organelle-Specific Yeast Membrane Models and Amphipathic Lipid Packing Sensor (ALPS) Motif Binding Mechanism
Viviana Monje-Galvan, Jeffery Klauda

09:12 AM

(261d) Curvature and Tension Effects On the Sorting of Proteins in Phase-Separated Model Lipid Bilayers
Mark J. Uline

09:26 AM

(261e) Mechanism of a Hotdog-Fold Acyl-CoA Thioesterase By QM/MM Metadynamics Simulation
David C. Cantu, Albert Ardevol, Carme Rovira, Peter J. Reilly

09:40 AM

(261f) DPD Simulation of Protein Conformations: From Alpha-Helices to Beta-Structures
Aleksey Vishnyakov, David S. Talaga, Alexander V. Neimark

09:54 AM

(261g) Theoretical Model for HP1-Induced Heterochromatin Formation
Peter J. Mulligan, Elena F. Koslover, Andrew J. Spakowitz

10:08 AM

(261h) A Predictive Model to the Drug Solubility in Supercritical Carbon Dioxide
Li-Hsin Wang, Shiang-Tai Lin

10:22 AM

(261i) A Computational Investigation Of Attrition-Enhanced Chiral Symmetry Breaking In Conglomerate Crystals
Francesco Ricci, Frank H. Stillinger, Pablo Debenedetti