484 Molecular Simulation of Protein Adsorption and Molecular Recognition Processes

Wednesday, November 11, 2015: 8:30 AM - 11:00 AM
255B (Salt Palace Convention Center)

Description:
We invite papers presenting computational investigations of the interactions between complex molecules (polymers, proteins, protein mimics, etc.) and structured surfaces. Contributions discussing the use of free energy and enhanced sampling methods are especially encouraged. Additionally, contributions addressing the intersection between experimental studies and the use of relevant molecular simulations to understand and interpret experiments are encouraged.

Sponsor:
Computational Molecular Science and Engineering Forum
Chair:
Jeremy C. Palmer Email: jpalmer2@Central.UH.EDU
Co-Chair:
Jim Pfaendtner Email: jpfaendt@uw.edu
- indicates paper has an Extended Abstract file available on CD.



8:30 AM
(484a) Understanding Protein Transport in Polymer-Grafted Ion Exchangers through Multi-Scale Modeling
Joseph Basconi, Michael R. Shirts and Giorgio Carta


8:46 AM
(484b) Role of Protein Sequence in Driving Molecular Interactions Between Proteins and Carbon Nanomaterials: A Molecular Dynamics Study
Siva Dasetty and Sapna Sarupria


9:02 AM
(484c) Energy Network Analysis to Quantify Effects of Nanotubes on DNA/Peptide Strength of Interaction
André A. S. T. Ribeiro and Vanessa Ortiz


9:18 AM
(484d) The Role of DNA Sequence in Nucleosome Positioning and Sliding
Joshua Lequieu and Juan J. de Pablo

File available
9:34 AM
(484e) Conformational Thermodynamics of DNA Strands within Electrically Charged Nanopores
Fernando J.A.L. Cruz and José P.B. Mota

File available
9:50 AM
(484f) Molecular Modeling of Fibronectin Adsorption on Topographically Nanostructured Rutile (110) Surfaces
Chunya Wu, Mingjun Chen, Chuangqiang Guo, Peter T. Cummings and Ting Zheng


10:06 AM
(484g) Theoretical Insight into the Behavior of Bacteriocins in a Model Membrane Environment
Panagiota Kyriakou and Yiannis N. Kaznessis


10:22 AM
(484h) Unmasking the Mystery Base Employed By the T. Reesei Cel6A Cellulase
Heather B. Mayes, Brandon C. Knott, Michael F. Crowley, Andreas W. Götz, Jerry Stĺhlberg, Linda J. Broadbelt and Gregg T. Beckham


10:38 AM
(484i) Modeling Chiral Recognition Between Amino Acids and Vaterite Surfaces
Michael S. Pacella, Wenge Jiang, Dimitra Athanasiadou, Valentin Nelea, Hojatollah Vali, Robert M. Hazen, Marc D. McKee and Jeffrey Gray
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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