304 Molecular Simulation of Protein Adsorption and Molecular Recognition Processes

Tuesday, November 15, 2016: 8:30 AM - 11:00 AM
Yosemite A (Hilton San Francisco Union Square)
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:
Heather B. Mayes
Email: hmayes@u.northwestern.edu


8:30 AM
(304a) Antimicrobial Mechanism of Action of Class IIb Bacteriocins Investigated through Molecular Simulations
Panagiota Kyriakou and Yiannis Kaznessis

8:46 AM
(304b) Carbohydrate Recognition Mechanisms in Cellulose-Specific Type B Carbohydrate Binding Modules
Abhishek A. Kognole and Christina M. Payne

9:02 AM
(304c) Gold Nanoparticles Change Human Serum Albumin without Denaturing It: A Computer Simulation Study
Qing Shao and Carol K. Hall

9:18 AM
(304d) Enhanced Sampling of Protein Structures at the Air-Water Interface
Vance Jaeger and Bert de Groot

9:34 AM
(304e) Binding Affinities of Amino Acids on Graphene: Assessment of Force Fields
Siva Dasetty, John Barrows and Sapna Sarupria

9:50 AM
(304f) How CO2 Diffuses into the Active Site of Carbonic Anhydrase: A Study By Molecular Dynamics Simulation and Multi-Scale Markov-State Modeling
Gong Chen, Diannan Lu, Jianzhong Wu and Zheng Liu

10:06 AM
(304g) Conformational Ensemble of Islet Amyloid Polypeptide in a Membrane Environment
Gregory L. Dignon, Jeetain Mittal and Gül H. Zerze

10:22 AM
(304h) Investigation on the Pathway of Disulfide Bonds Reduction on Human Defensins Using Molecular Dynamics Simulations
Liqun Zhang

10:38 AM
(304i) Predicting Protein-Protein Interaction Interfaces, Hot Spots, and Binding Affinities
Erte Xi and Amish Patel
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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