Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF) | AIChE

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Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Chair(s)

Pfaendtner, J., University of Washington

Co-chair(s)

Payne, C. M., National Renewable Energy Laboratory

CoMSEF Poster session

Presentations

3:15 PM
(192q) Molecular Simulation of Ionic Liquid Mixtures: Applications to Capacitive Energy Storage
3:15 PM
Drug Discovery and Biomolecules
3:15 PM
(192aw) Hydrogen-Hydrate Cage-Hopping: Insights from Molecular Dynamics
3:15 PM
(192u) Protein Adsorption on Surfaces: The Role of Forcefield and Surface Ions
3:15 PM
(192av) The Crystal Structure and Surface Composition of Coalescing Ag-Au Nano-Alloys By Molecular Dynamics Simulations
3:15 PM
(192an) Molecular Simulations of Fullerene Stabilization in Water By Fullerene-Oxides
3:15 PM
(192z) Capturing Differences in Dynamics of Structurally Similar Signaling Proteins
3:15 PM
(192be) Reconstructing Ancient Sequences to Understand the Structure and Function Relationships of Modern Proteins
3:15 PM
(192ac) New Anti-Mycobacterium Agents in Combination with Pgp Inhibitors: A Multidisciplinary Approach to Face an Old Re-Emerging Disease with New Tools
3:15 PM
(192bc) Accurate Methods to Describe System-Specific Polarization and Dispersion Energies
3:15 PM
(192ag) Differences in Relative Free Energy Versus Temperature Curves for Small Organic Molecules  between Quantum Mechanical and Classical Potentials.
3:15 PM
(192ar) Leveraging Heterostructural Alloying to Design Metastable Nitrides with Improved Piezoelectric Properties
3:15 PM
(192x) Studying the Structure and Dynamics of Amyloid?(21?30) with Experiments and Simulations 
3:15 PM
(192ap) Molecular Simulations of Bubble Formation in Metastable Liquids
3:15 PM
(192v) Scaling of Peptide Sequence-Dependent Hydrophobic Interactions from Experiment and Simulation
3:15 PM
(192bh) Screening Self-Assembled Monolayers for Lubrication Properties: Trends and Pitfalls
3:15 PM
(192k) Modeling Alkane Partitioning and Phase Behavior in Non-Permeable and Permeable Slit Pores
3:15 PM
Methods and Parameter Development
3:15 PM
(192ax) First-Principles Study of Atomistic Mechanisms in All-Vanadium Redox Flow Batteries
3:15 PM
(192w) Mapping of Gas Diffusion Pathways in [FeFe]-Hydrogenase
3:15 PM
(192au) Dehydrogenation Mechanism of Liquid Organic Hydrogen Carrier Materials: A Density Functional Theory Study
3:15 PM
(192p) Molecular Simulation of Ionic Polyimides and Ionic Liquid Composites for Gas Separation
3:15 PM
(192bd) Applications of Atomistic Machine Learning for Estimating Adsorbate Free Energy and Entropy on Late-Transition Metal Surfaces
3:15 PM
(192bk) Machine Learning Approaches to Quantum Monte Carlo Challenges
3:15 PM
(192j) Construction of a Hydrogel System for Bioadsorption and Bioseparations By Molecular Modeling and Simulation
3:15 PM
Polymers and Solvents
3:15 PM
(192az) Effect of Liquid-Liquid and Solid-Liquid Interfacial Resistance on Heat Transfer in Nanomaterials
3:15 PM
(192b) Molecular Dynamics of Inorganic and Polymer Interface with Force-Field parameter Based on DFT Simulation
3:15 PM
(192bj) Development of the Parallel Monte Carlo Simulation Engine Gomc
3:15 PM
(192ad) Qsars for Predicting Adipose:Blood Partitioning of Industrial Chemicals
3:15 PM
(192h) Flow Properties of Model Alkanes in Nanopores
3:15 PM
(192f) Refinement of Techniques in Molecular Modeling of Multicompartment Nanoreactors
3:15 PM
(192ab) Wiggling, Crowding, Self-Assembling. Synthesis and Activity of Computer-Designed Nanovectors for Gene and Drug Delivery
3:15 PM
(192bm) Structural Transformations and Absorption Properties of Crystalline4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane under High Pressures
3:15 PM
(192af) A Theoretical Study of the Activation of Hydrogen and Methane By Frustrated Lewis Pairs
3:15 PM
(192e) Thermodynamics of Block Polymers – Monte Carlo Simulations and Self-Consistent Field Theory Study
3:15 PM
(192ak) Molecular Simulation of Mechanical Properties of Multilayer Graphene Oxide Nanosheets
3:15 PM
(192y) Solute Transport across Blood-Brain Barrier Tight Junction Pores
3:15 PM
(192t) Molecular Simulation of Transport of DNA Grafted Nanoparticles
3:15 PM
(192bg) Mosdef, a Python-Based Molecular Simulation and Design Framework
3:15 PM
(192r) Molecular Simulation of Ionic Liquid Systems: Effects of Solvation and Humidification
3:15 PM
Materials, Metals, and Catalysts
3:15 PM
(192o) Enhancing the Oxidation of Toluene with External Electric Fields: A Reactive Molecular Dynamics Study
3:15 PM
(192c) Comprehensive Generation of Libraries of Lignin Structures As an Exploration of Lignin Space
3:15 PM
(192g) Rapid and Accurate Property Prediction for Polymer Systems Using Atomistic-Scale Simulation
3:15 PM
(192ae) Pharmacometabonomics Approach for Early Prediction of Neuropathy
3:15 PM
(192i) Pure and Mixed Gas Absorption in Nonideal Binary Ionic Liquid Mixtures, a Molecular Simulation Study
3:15 PM
(192bf) Improved Thermal Gradient Quasiharmonic Approximations for Thermodynamic Properties of Organic Crystals with the Inclusion of Anisotropy
3:15 PM
(192bi) Addressing Discrepancies in Hydrogen Abstraction By Ooh Radical Via Automatic Transition State Theory Calculations
3:15 PM
(192as) Discovery of High-Performing MOFs Via High-Throughput Computation and Machine Learning

Pages

Topics 

Computational Molecular Engineering

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