| 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 AM | 377a | Replica Exchange for Reactive Monte Carlo Simulations Heath Turner, John K. Brennan, Martin Lisal | |
| 8:45 AM | 377b | Reaction Coordinates And Transition Pathways Of Rare Events Via Forward Flux Sampling Ernesto E. Borrero-Quintana, Fernando A. Escobedo | |
| 9:00 AM | 377c | A New Paradigm In Force Dependence In Single Molecule Experiments Unraveled By Molecular Simulations Ravi Radhakrishnan, Ravindra Venkatramani | |
| 9:15 AM | 377d | Long-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 AM | 377e | Continuous Fractional Component Monte Carlo: The General Biased Slow-Growth Method For Phase Equilibrium Simulations Wei Shi, Edward J. Maginn | |
| 9:45 AM | 377f | Understanding Polymorph Selection during Crystal Nucleation and Growth Jerome P. Delhommelle, Caroline Desgranges | |
| 10:00 AM | 377g | Statistically Optimal Free Energy Estimates without Histograms Michael R. Shirts, John D. Chodera | |
| 10:15 AM | 377h | An Evaluation of Learning-Augmented Monte Carlo Eric Jankowski, Sharon C. Glotzer | |
| 10:30 AM | 377i | Free Energy Calculations In Field Theoretic Simulations Erin Lennon, Kirill Katsov, Glenn H. Fredrickson | |
| 10:45 AM | 377j | A Novel Algorithm For Creating Density Dependent Implicit Solvent Models Erik C. Allen, Gregory C. Rutledge | |
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