Replica Exchange for Reactive Monte Carlo Simulations
Heath Turner, Chemical and Biological Engineering, University of Alabama, Box 870203, Tuscaloosa, AL 35487-0203, John K. Brennan, Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Building 4600, Aberdeen Proving Ground, MD 21005 and Martin Lisal, Institut for Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Rozvojova 135, Prague, CZ-165 02, Czech Republic |
Reaction Coordinates And Transition Pathways Of Rare Events Via Forward Flux Sampling
Ernesto E. Borrero-Quintana, Chemical and Biomolecular Engineering, Cornell University, 120 Olin Hall, Ithaca, NY 14853 and Fernando A. Escobedo, School of Chemical and Biomolecular Engineering, Cornell University, 120 Olin Hall, Ithaca, NY 14853 |
A New Paradigm In Force Dependence In Single Molecule Experiments Unraveled By Molecular Simulations
Ravi Radhakrishnan, Department of Bioengineering, University of Pennsylvania, 120 Hayden Hall, 3320 Smithwalk, Philadelphia, PA 19104 and Ravindra Venkatramani, University of Pennsylvania, 120 Hayden Hall, 3320 Smithwalk, Philadelphia, PA 19104 |
Long-Range Lennard-Jones And Electrostatic Interactions In Interfaces: Application And Development Of The Isotropic Periodic Sum Method
Jeffery Klauda1, Xiongwu Wu2, Richard W. Pastor2 and Bernard R. Brooks2, (1)Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, MD 20742-2111, (2)Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, 50 South Dr., Bethesda, MD 20892 |
Continuous Fractional Component Monte Carlo: The General Biased Slow-Growth Method For Phase Equilibrium Simulations
Wei Shi, Chemical and Biomolecular Engineering, Univ. of Notre Dame, Notre Dame, IN 46556 and Edward J. Maginn, Department of Chemical and Biomolecular Engineering, Univ. of Notre Dame, Notre Dame, IN 46556 |
Understanding Polymorph Selection during Crystal Nucleation and Growth
Jerome P. Delhommelle, Department of Chemical Engineering, University of South Carolina, 301 South Main Street, Columbia, SC 29208 and Caroline Desgranges, Chemical Engineering, University of South Carolina, 301 South Main Street, Columbia, SC 29208 |
Statistically Optimal Free Energy Estimates without Histograms
Michael R. Shirts, Department of Chemistry, Columbia University, Havemeyer Hall MC 3131, New York, NY 10027 and John D. Chodera, Department of Chemistry, Stanford University, Chemistry Operations MC 5080, Stanford, CA 94605-5080 |
An Evaluation of Learning-Augmented Monte Carlo
Eric Jankowski and Sharon C. Glotzer, Chemical Engineering, University of Michigan, Ann Arbor, MI 48109 |
Free Energy Calculations In Field Theoretic Simulations
Erin Lennon, Chemical Engineering, University of California, Santa Barbara, Engr. II, Room 3357, UCSB, Santa Barbara, CA 93106-5080, Kirill Katsov, Materials Research Laboratory, University of California, Santa Barbara, Engr. II, Room 3357, UCSB, Santa Barbara, CA 93106-5080 and Glenn H. Fredrickson, Chemical Engineering and Materials, University of California, Santa Barbara, Engr. II, Room 3357, UCSB, Santa Barbara, CA 93106-5080 |
A Novel Algorithm For Creating Density Dependent Implicit Solvent Models
Erik C. Allen, Chemical Engineering, Massachusetts Institute of Technology, 38 Bedford Street, Quincy, MA 02169 and Gregory C. Rutledge, Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, Room 66-352, Cambridge, MA 02139 |
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