272 Recent Advances in Molecular Simulation Methods I

Tuesday, November 5, 2013: 8:30 AM
Franciscan A (Hilton)
Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Vanessa Ortiz
Email: vortiz@columbia.edu

Co-chairs:
Francisco R. Hung
Email: frhung@lsu.edu

Shaji Chempath
Email: shaji@berkeley.edu

Erik E. Santiso
Email: esantiso@imperial.ac.uk

Michael R. Shirts
Email: michael.shirts@virginia.edu

Robert Riggleman
Email: rrig@seas.upenn.edu

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


8:30 AM
(272a) On the Location of Phase Boundaries in Alloys Using Multi-Phase and Multi-Cell Simulations
Lev D. Gelb and Yue Wang
File available
8:48 AM
(272b) Successive Global and Local Optimization Techniques Utilized to Generate New Accurate VLE Force Fields
Andreas Krämer, Marco Hülsmann and Dirk Reith

9:06 AM
(272c) Recent Developments of Highly-Scalable Coarse-Grain Modeling Tools Formulated Upon Dissipative Particle Dynamics
James P. Larentzos, Joshua D. Moore, Martin Lisal, William Mattson and John K. Brennan

9:24 AM
(272d) A Recent Advance in Modeling Dynamic Properties With Coarse-Grained Molecular Simulation
Sergiy Markutsya and Monica H. Lamm

9:42 AM
(272e) A Systematic Coarse-Graining of Molecular Dynamics Simulations: Thermodynamic and Transport Properties
Chia-Chun Fu, Pandurang M. Kulkarni, M. Scott Shell and L. Gary Leal

10:00 AM
(272f) Coarse-Grained Lattice Monte Carlo Simulations With Continuous Interaction Potentials
Talid Sinno, Xiao Liu and Warren D. Seider
File available
10:18 AM
(272g) Multicanonical Simulations Based On Contact Maps for Square-Well Heteropolymers Using Event Driven Molecular Dynamics
Andrew McGuire, Marcus N. Bannerman, Robin A. Curtis and Leo Lue

10:36 AM
(272h) Accelerating Screening of Simulation Parameter Spaces By Orders of Magnitude Using Reweighting and Configuration Space Mapping Algorithms
Himanshu Paliwal and Michael R. Shirts
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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