316 Recent Advances in Molecular Simulation Methods I

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

Description:
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.

Sponsor:
Computational Molecular Science and Engineering Forum
Chair:
Vanessa Ortiz Email: vortiz@columbia.edu
Co-chairs:
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