436 Recent Advances in Molecular Simulation Methods I

Tuesday, November 15, 2016: 3:15 PM - 5:45 PM
Yosemite A (Hilton San Francisco Union Square)
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

Ahmed E. Ismail
Email: ahmed.ismail@mail.wvu.edu

John A. Keith
Email: jakeith@pitt.edu


3:30 PM
(436b) Using Molecular Dynamics to Understand Transmission Electron Microscopy
Roland Faller, Nigel D. Browning, Chiwoo Park, David Welch and James E. Evans

3:45 PM
(436c) Pushing the Boundaries of Multiscale Simulation to Model Proton Transport in SERCA
Heather B. Mayes, Laura C. Watkins, L. Michel Espinoza-Fonseca, Jessica M. J. Swanson and Gregory A. Voth

4:00 PM

4:30 PM

4:45 PM
(436g) Theoretical Prediction of Interpenetrating Metal-Organic Frameworks
Kutay Berk Sezginel, Tianyi Feng and Christopher E. Wilmer

5:15 PM
(436i) Polymorphic Transformations at Ambient Conditions Elucidated with Molecular Dynamics
Eric Dybeck, Natalie Schieber, Nathan Abraham and Michael R. Shirts

5:30 PM
(436j) NaCl Nucleation from Aqueous Solution By a Seeded Simulation Approach
Nils Zimmermann, Bart Vorselaars, David Quigley and Baron Peters