Wednesday, November 7, 2007: 8:30 AM-11:00 AM
Grand Ballroom F (Salt Palace Convention Center)

Computational Molecular Science and Engineering Forum (21)

#377 - Recent Advances in Molecular Simulation Methods (21006)
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:Roland Faller
CoChair:Fernando A. Escobedo
CoSponsor(s):Thermodynamics and Transport Properties (01a)
8:30 AMReplica Exchange for Reactive Monte Carlo Simulations
Heath Turner, John K. Brennan, Martin Lisal
8:45 AMReaction Coordinates And Transition Pathways Of Rare Events Via Forward Flux Sampling
Ernesto E. Borrero-Quintana, Fernando A. Escobedo
9:00 AMA New Paradigm In Force Dependence In Single Molecule Experiments Unraveled By Molecular Simulations
Ravi Radhakrishnan, Ravindra Venkatramani
9:15 AMLong-Range Lennard-Jones And Electrostatic Interactions In Interfaces: Application And Development Of The Isotropic Periodic Sum Method
Jeffery Klauda, Xiongwu Wu, Richard W. Pastor, Bernard R. Brooks
9:30 AMContinuous Fractional Component Monte Carlo: The General Biased Slow-Growth Method For Phase Equilibrium Simulations
Wei Shi, Edward J. Maginn
9:45 AMUnderstanding Polymorph Selection during Crystal Nucleation and Growth
Jerome P. Delhommelle, Caroline Desgranges
10:00 AMStatistically Optimal Free Energy Estimates without Histograms
Michael R. Shirts, John D. Chodera
10:15 AMAn Evaluation of Learning-Augmented Monte Carlo
Eric Jankowski, Sharon C. Glotzer
10:30 AMFree Energy Calculations In Field Theoretic Simulations
Erin Lennon, Kirill Katsov, Glenn H. Fredrickson
10:45 AMA Novel Algorithm For Creating Density Dependent Implicit Solvent Models
Erik C. Allen, Gregory C. Rutledge

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