Molecular Simulation of Protein Adsorption and Molecular Recognition Processes

Conference

AIChE Annual Meeting

Year

2017

Proceeding

2017 Annual Meeting

Group

Computational Molecular Science and Engineering Forum

Type

Oral

Room

103A

Location

Minneapolis Convention Center

Time

Friday, November 3, 2017 - 8:00am to 10:30am

Chair(s)

Mayes, H., University of Michigan

Co-chair(s)

Palmer, J. C., U

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.

Presentations

8:00 AM

(773a) Deep Cavity Cavitand/Alkane Assembly State Switching between Monomeric and Dimeric Host:Guest Assemblies Driven By Guest Packing

8:15 AM

(773b) Elucidating Protein (Folding) Kinetics Near Organic Surfaces As a Function of Surface Hydrophobicity

8:30 AM

(773c) Serum Albumin Interactions with Doxorubicin-Loaded Graphene Oxide in an Aqueous Environment with Blood pH Level: A Molecular Dynamics Simulation Study

8:45 AM

(773d) Elucidating the Interaction Mechanisms of Thermo-Responsive Ligand with Proteins

9:00 AM

(773e) Study of Interaction and Transpassing of Human Beta Defensin-3 with Popg and Pops Membrane

9:15 AM

(773f) Free Energy Calculation for Microcin J25 Variants Binding to the Fhua Receptor and to RNA Polymerase

9:30 AM

(773g) Predicting the Dimer Structure of Defensins Using a Combined Simulation Strategy

9:45 AM

(773h) Full-Atom Molecular Simulations of Lysozyme Confined in Realistic Silica Mesopores – Insights in Conformation and Accessibility of Active Sites

10:00 AM

(773i) Aggregation and Self-Assembly of Biomimetic Polymers at Interfaces

Topics

Computational Molecular Engineering

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