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)
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

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