163 Molecular Simulation and Modeling of Complex Molecules


Description:
We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Sponsor:
Thermodynamics and Transport Properties


Chair:
Steven M. Abel
Assistant Professor
University of Tennessee
Chemical & Biomolecular Engineering
Knoxville, TN
02138
Phone Number: (865) 974-5709
Email: abel@utk.edu

Co-Chair:
Mark J. Uline
Assistant Professor
University of South Carolina
Department of Chemical Engineering
301 Main St.
Columbia, SC
29208
Email: uline@cec.sc.edu


Papers:
163a
Kinetics of (un)Binding between DNA-Functionalized Particles Using a Coarse-Grained Model with Explicit Nucleotide Representation
Tiara Ann Maula, Lehigh University; Jeetain Mittal, Lehigh University
163c
Hydration Structure and Dynamics of Poly(2-methacryloyloxyethyl phosphorylcholine)
Christoph Klein, Vanderbilt University; William L. Roussell, Vanderbilt University; Christopher R. Iacovella, Vanderbilt University; Clare McCabe, Vanderbilt University; Peter T. Cummings, Vanderbilt University
163d
Polyelectrolyte Interactions: Simulation and Theory
Maria Sammalkorpi, Aalto University; Hanne Antila, Aalto University; Paul R. Van Tassel, Yale University
163e
Modeling Solute and Solvent Distributions in Functionalized Dendrimers from iSAFT Density Functional Theory
Yuchong Zhang, Rice University; Walter G. Chapman, Rice University
163f
Dependence of Relaxations and Mechanical Properties on Molecule Shape in Dissipative Particle Dynamics
Michael L. Greenfield, University of Rhode Island; Claire A. Lemarchand, Université Paris Sud; Jesper S. Hansen, Roskilde University
163g
Thermodynamics of Self-Assembly of Perylene Derivatives
Jörg Baz, University of Stuttgart; Niels Hansen, University of Stuttgart
163h
A Molecular Dynamics Study of Actinide Nanoclusters
Ken Newcomb, University of Notre Dame; Edward J. Maginn, University of Notre Dame
Abstract Submissions Closed
See more of this Group/Topical: Engineering Sciences and Fundamentals
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