284 Recent Advances in Molecular Simulation Methods I

Tuesday, November 18, 2014: 8:30 AM
212 (Hilton Atlanta)
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 Santiso
Email: esantiso@mit.edu

Baron Peters
Email: baronp@engineering.ucsb.edu

Jeremy C. Palmer
Email: jcpalmer@princeton.edu

Ahmed E. Ismail
Email: aei@alum.mit.edu

John A. Keith
Email: jakeith@pitt.edu

- indicates paper has an Extended Abstract file available on CD.


8:30 AM
(284a) Studying Conformational Changes of Mhp1 Using Unbiased All-Atom Molecular Simulation
Pouyan Khakbaz and Jeffery Klauda

8:55 AM
(284b) Novel, Efficient, and Accurate Methods for Calculating Pressure in Polymer Lattice Simulations
Pengfei Zhang and Qiang (David) Wang

9:20 AM
(284c) Computation Ready Experimental (CoRE) Metal-Organic Frameworks: A Critical Tool to Enable High-Throughput Screening of Nanoporous Crystals
Yongchul G. Chung, Jeffrey S. Camp, Maciej Haranczyk, David S. Sholl and Randall Snurr
File available
9:45 AM
(284d) Accelerated Stochastic Simulation
Che-Chi Shu, Vu Tran and Doraiswami Ramkrishna

10:10 AM
(284e) Development of a Dynamic Cutoff Method and Interface Detection Algorithm for Long-Range Dispersion Interactions
Paul Springer, Paolo Bientinesi, Benjamin Berkels and Ahmed E. Ismail

10:35 AM
(284f) Extending a Linear Basis Function Approach to Alchemically Solvating Charged Particles and Changing Atomic Identity
Levi N. Naden and Michael R. Shirts
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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