Session: Molecular Simulation and Modeling of Complex Molecules I (2012 Annual Meeting)

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

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

Prof. Jhih-Wei Chu
University of California, Berkeley
Department of Chemical and Biomolecular Engineering
101A Gilman Hall
Berkeley, CA 94720
Phone Number: 510-642-4398
Email: jwchu@berkeley.edu

Co-chairs:

Jason E. Bara
Reichhold-Shumaker Assistant Professor
University of Alabama
Chemical & Biological Engineering
Tuscaloosa, AL 35487-0203
Email: jbara@eng.ua.edu

Ateeque Malani
Postdoctoral Associate
Massachusetts Institute of Technology
Department of Chemical Engineering
77 Massachusetts Ave
Cambridge, MA 02139
Phone Number: 617-253-6484
Email: malani@mit.edu

Papers:

650a

Lipid Diversity: Is It Important in Modeling Organism and Organelle Membranes?
Jeffery Klauda, University of Maryland

650b

Multiscale Modeling of Membrane Remodeling by the Protein Epsin
Ryan P. Bradley, University of Pennsylvania; Ravi Radhakrishnan, University of Pennsylvania

650c

Twisting Coarse-Grained DNA
Margaret C. Linak, University of Minnesota; Kevin D. Dorfman, University of Minnesota

650d

Predicting Anti-HIV-1 Activity of Tibo Compounds by QSAR Approach Using a New Topological Index
Wang Qiang, Tianjin University of Science and Technology; Jia Qingzhu, Tianjin University of Science and Technology; Ma Peisheng, Tianjin University; Xia Shuqian, tianjin university; Tang Hongmei, Tianjin University of Science and Technology; Deng Yu, tianjin university of science and technology

650e

Understanding the Activation Mechanism of the Insulin Receptor Kinase Domain Using Enhanced Conformational Sampling and Free-Energy Calculations
Harish Vashisth, University of Michigan; Cameron F. Abrams, Drexel University

Break

650g

Free Energy Landscape of C Rugosa Lid Closing by Well-Tempered Metadynamics
Patrick R. Burney, University of Washington; Jim Pfaendtner, University of Washington

650h

Molecular Dynamics Study of Polymer Separation Using a Nanofluidic Staircase
Frederick R. Phelan Jr., NIST; Christopher Forrey, NIST

See more of this Group/Topical: Engineering Sciences and Fundamentals

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