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)

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.

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

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

10:22 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