773 Molecular Simulation of Protein Adsorption and Molecular Recognition Processes


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:
Heather Mayes
Assistant Professor
University of Michigan

Email: hbmayes@umich.edu

Co-chairs:
Liqun Zhang
Assistant Professor
Tennessee Technological University
Chemical Engineering
10900 Euclid Ave,
Cookeville, TN
44106
Phone Number: 3479337868
Email: lzhang@tntech.edu

Jeremy C. Palmer
U
Department of Chemical and Biological Engineering
New Jersey, NJ
08544-5263
Email: jcpalmer@uh.edu


Papers:
773a
Deep Cavity Cavitand/Alkane Assembly State Switching between Monomeric and Dimeric Host:Guest Assemblies Driven By Guest Packing
Du Tang, Tulane University; J. Wesley Barnett, Tulane University; Bruce C. Gibb, Tulane University; Henry S. Ashbaugh, Tulane University
773b
Elucidating Protein (Folding) Kinetics Near Organic Surfaces As a Function of Surface Hydrophobicity
Elif Irem Senyurt, Lehigh University; Gül H. Zerze, Lehigh University; Jeetain Mittal, Lehigh University
773c
Serum Albumin Interactions with Doxorubicin-Loaded Graphene Oxide in an Aqueous Environment with Blood pH Level: A Molecular Dynamics Simulation Study
Mina Mahdavi, University of Mississippi; Sasan Nouranian, University of Mississippi; Ali Fattahi, Kermanshah University of Medical Sciences
773d
Elucidating the Interaction Mechanisms of Thermo-Responsive Ligand with Proteins
Xiaoquan Sun, University of Arkansas; Xianghong Qian, University of Arkansas
773e
Study of Interaction and Transpassing of Human Beta Defensin-3 with Popg and Pops Membrane
Rabeta Yeasmin, Tennessee Technological University; Liqun Zhang, Tennessee Technological University
773f
Free Energy Calculation for Microcin J25 Variants Binding to the Fhua Receptor and to RNA Polymerase
Pin-Kuang Lai, University of Minnesota; Yiannis Kaznessis, University of Minnesota
773g
Predicting the Dimer Structure of Defensins Using a Combined Simulation Strategy
Liqun Zhang, Tennessee Technological University; Zhiming Feng, Case Western Reserve University; Aaron Weinberg, Case Western Reserve University
773h
Full-Atom Molecular Simulations of Lysozyme Confined in Realistic Silica Mesopores – Insights in Conformation and Accessibility of Active Sites
Katarzyna Maksimiak, University College London; Richard Catlow, University College London; Alberto Striolo, University College London; Marc-Olivier Coppens, University College London
773i
Aggregation and Self-Assembly of Biomimetic Polymers at Interfaces
Arushi Prakash, University of Washington; Christopher J. Mundy, Pacific Northwest National Laboratory; Jim Pfaendtner, University of Washington
Abstract Submissions Closed
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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