Session: Molecular Modeling and Simulation of Complex Molecules (2010 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

Chair:

Erik E. Santiso
Massachusetts Institute of Technology
Department of Chemical Engineering
Cambridge, MA 02139
Phone Number: 617-258-5021
Fax Number: 617-253-2272
Email: esantiso@mit.edu

Co-Chair:

Ahmed E. Ismail
Junior Professor
RWTH Aachen University
Mechanical Engineering
AICES Graduate School
Aachen 52064
Phone Number: +49 0241 80 99128
Email: aei@alum.mit.edu

Papers:

735a

Silica-Based Janus Nanoparticles at the Water-Decane Interface: Evidence of Emergent Behavior From Equilibrium Molecular Dynamics Simulations and Experimental Observations
Heng Fan, The University of Oklahoma; Jimmy Faria Albanese, The University of Oklahoma; Daniel E. Resasco, The University of Oklahoma; Alberto Striolo, The University of Oklahoma

735b

On the Molecular Origin of Cellulose Recalcitrance
Adam S. Gross, University of California, Berkeley; Jhih-Wei Chu, University of California, Berkeley

735c

Spontaneous Crystallization and Rotation-Translation Decoupling in Model Bitumen Systems
Derek D. Li, University of Rhode Island; Michael L. Greenfield, University of Rhode Island

735d

Towards Quantitative Simulations for Biomolecular Engineering: Large Scale Free Energy and Potential of Mean Force Calculations
Michael R. Shirts, University of Virginia

735e

A New Coarse-Grained Model of Chromosome Organization
Balaji Iyer Vaidyanathan Shantha, University of California San Diego; Gaurav Arya, University of California, San Diego

735f

Fluctuation Force On a Tethered DNA Chain
Shuangliang Zhao Jr., University of California, Riverside; Di Gao, University of Pittsburgh; Jianzhong Wu, University of California, Riverside

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

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