316 Recent Advances in Molecular Simulation Methods I

Tuesday, November 10, 2015: 8:30 AM - 11:00 AM
255A (Salt Palace Convention Center)

Contributions describing recent advances in the application of molecular simulation methods to any area of application. Note: There will be a special sub-session on rare events. This sub-session will focus on novel approaches to study activated processes, for which traditional molecular simulation approaches are impractical due to a separation of time scales. Papers discussing new methods to find the mechanisms and rates of complex activated processes, as well as applications of such methods, are welcome.

Computational Molecular Science and Engineering Forum
Vanessa Ortiz Email: vortiz@columbia.edu
Erik E. Santiso Email: eesantis@ncsu.edu
Baron Peters Email: baronp@engineering.ucsb.edu
Ahmed E. Ismail Email: aei@alum.mit.edu
John A. Keith Email: jakeith@pitt.edu

8:30 AM
(316a) Diffusion Wavelet-Based Decompositions for Coarse-Graining of Polymer Chains
Berend Christopher Rinderspacher, Jaydeep Bardhan and Ahmed E. Ismail

9:20 AM
(316c) Dissipative Particle Dynamics with Diffusion and Reaction: Application to Blood Clotting
Bruce Caswell, Alireza Yazdani, Zhen Li and George Em Karniadakis

10:40 AM
(316g) An Integrated Framework Advancing Membrane Protein Modeling and Design
Jeffrey J. Gray, Julia Koehler Leman and Rebecca Alford