Session 506 - Recent Advances In Molecular Simulation Methods I


Computational Molecular Science and Engineering Forum
Session 506 - Recent Advances In Molecular Simulation Methods I
We seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include but are not limited to Monte Carlo, molecular dynamics, Brownian Dynamics, Dissipative Particle Dynamics and quantum mechanical methods, as well as novel concepts and methods in multi-scale modeling in space and/or time.
Chair:	Marcus G. Martin
CoChair:	Roland Faller
CoSponsor(s):	Emerging Technology Thermodynamics and Transport Properties
	506a	On the Role of Inherent Structure Dynamics In Glass-Forming Materials Dimitrios Tsalikis, Nikolaos Lempesis, Georgios C. Boulougouris, Doros N. Theodorou
	506b	Novel Monte Carlo Algorithm to Sample Intramolecular Degrees of Freedom of Linear, Branched and Cyclic Molecules with Fixed Bond Length Constraints Jindal K. Shah, Edward J. Maginn
	506c	Optimizing Sampling and Staging for Simulations of Rare Events Via Forward Flux Sampling Schemes Ernesto E. Borrero-Quintana, Fernando Escobedo
	506d	Simulating Nucleation. A New Approach to Overcome the Free Energy Barrier Isamu Kusaka
	506e	Statistically Optimal Free Energy Estimates from Sparsely Chosen States Michael R. Shirts, John D. Chodera
	506f	Fast off-Lattice Monte Carlo Simulations of Polymeric Systems Yuhua Yin, Qiang Wang
	506g	Molecular Dynamics In the Isothermal-Isobaric Ensemble: Discontinuous Potentials Mark J. Uline, David S. Corti

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