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

Chair(s):
Sarupria, S., University of Minnesota, Twin Cities
Co-chair(s):
Ferguson, A., University of Chicago

CoMSEF Poster session

Papers:
3:30 PM
(376ai) High-Pressure Phenomena in Adsorbed Films: A New Route to an Experimental Determination of Effective Tangential Pressure
3:30 PM
(376an) Electrochemical Reduction of CO2 on Transition Metal- P Block Compositions
3:30 PM
(376bh) Oxidation State of Solutes in Molten Salts from Ab Initio Molecular Dynamics Simulations
3:30 PM
(376be) First Principles-Based Multiscale Atomistic Methods for Next-Generation Electrocatalysts
3:30 PM
(376a) How Molecular Simulations Can Inform Business Decisions in Different Industrial Sectors: The Composelector Example
3:30 PM
(376h) Investigating Hybrid Organic-Inorganic Tin Perovskites for Li-Ion Battery Applications: DFT Modeling Approach
3:30 PM
(376o) First-Principles Study on Developing Li10-XSnP2S12-XClx Electrolyte with Outstanding Li-Ion Conductivity for High-Voltage Solid State Batteries
3:30 PM
(376t) Rosette Nanotubes for Applications in Water Filtration, Biosensing and Drug Delivery: A Molecule Dynamics Study
3:30 PM
(376ab) Modulating Protein Conformational Dynamics Via Salt-Bridging Interactions
3:30 PM
(376af) Molecular Dynamics Simulation on Human Beta-Defensin Type 3 Binding with CXCR4 Receptor
3:30 PM
(376al) Metal Organic Frameworks As Cargos for the Delivery of an Anti-Cancer Drug, Curcumin
3:30 PM
(376as) Modeling Inhibition of Biocatalysts By Ionic Liquids Using Metadynamics
3:30 PM
(376ax) Understanding Temperature-Induced Self-Folding of Thermo-Sensitive Polymer Grafted Graphene
3:30 PM
(376f) Computational Study of Liposome Formation in Coaxial Turbulent Jet Flow Using CG-MD and CFD Approaches
3:30 PM
(376bo) Stability of Ligand Protected Au Nanoclusters Under Electrochemical Reduction of CO2
3:30 PM
(376r) Transport Mechanisms of Polar Solutes in a Cross-Linked Hii Phase Lyotropic Liquid Crystal Membrane
3:30 PM
(376y) Prediction of Rheological Properties of Ldpe Produced in High-Pressure Tubular Reactors
3:30 PM
(376az) Molecular Dynamics Simulation on Interaction of Human Beta Defensin Type 3 with Different Lipid Bilayers
3:30 PM
(376ap) Systematic Coarse-Grained Mapping and Potential Learning
3:30 PM
(376bb) Protein Corona on a Gold Nanoparticle Studied with Discontinuous Molecular Dynamics and Atomistic Molecular Dynamics Simulations
3:30 PM
(376bv) Efficient Generation of Full-Atomistic Polymer Amorphous Structure Adsorbed onto Solid Surfaces by Reverse-Mapping technique
3:30 PM
(376d) Influence of Composition on Nucleation Process in CuNi System
3:30 PM
(376bn) Design and Analysis of High-Spin Ground State Donor-Acceptor (DA) Polymers: A Computational Study
3:30 PM
(376bp) Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane
3:30 PM
(376v) Atomistic Simulation Studies of Artificial Water Channels in Membranes
3:30 PM
(376bq) Effects of Coexisting Familial Mutants on Wild Type Amyloid?21-30 Assembly
3:30 PM
(376ah) Molecular Dynamics Modeling Based Investigation of Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
3:30 PM
(376am) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
3:30 PM
(376au) An Accurate Coarse-Grained Model of Poly(acrylic acid) with Explicit Solvent Models of DMF and Water
3:30 PM
(376ba) Simulation Study of Macromolecules Propagation Mechanism in Heterogeneous Porous Media
3:30 PM
(376bt) Contacts between Molecular Surfaces Allow Quick First-Principle Prediction of Dielectric Constant in Pure Liquids and Mixtures
3:30 PM
(376g) Analyzing the Bandgap of 3D Perovskite Oxides: Machine Learning Approach
3:30 PM
(376bc) On the Phase Behavior of Water like Fluid Models in Slit-like Pores with Walls Covered By Molecular Brushes
3:30 PM
(376s) Towards Rational Design of Chemical Modulators to Improve Plant Drought Tolerance
3:30 PM
(376aa) A Bayesian Approach to Model Selection and Parameterization for Non-Bonded Interactions
3:30 PM
(376ak) Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials
3:30 PM
(376ar) Mosdef: A Python-Based Molecular Simulation and Design Framework
3:30 PM
(376aw) The Transport Mechanism of CO2/CH4 Mixtures in Ionic Polyimides and Ionic Liquid Composite Membranes – MD Simulation Studies
3:30 PM
(376e) Automating Transferable Coarse-Model Generation and Back-Mapping with an Open Source Toolchain
3:30 PM
(376m) Multiscale Modeling of the UV-Sensitive Spiropyran/Merocyanine Micelles
3:30 PM
(376q) Structure and Gas Transport Properties of Organic Mixed Matrices: Polymers of Intrinsic Microporosity with Organic Molecules of Intrinsic Microporosity
3:30 PM
(376x) Molecular Dynamics Simulations of New Ionic Liquids with Crystal-like Structures As Highly Selective Membrane Materials for CO2 Separation
3:30 PM
(376ae) Free Energy Calculation on Human ? Defensin Type 1 in Different Redox Conditions
3:30 PM
(376bj) Computational Corrections for Long Range Interactions in Periodic Simulations
3:30 PM
(376ao) Melting of Glucose Disaccharides Using Molecular Dynamic Methods
3:30 PM
(376bs) Computational Studies of the Oxidation and Reduction of Pd-Ag Alloy
3:30 PM
(376bd) Wetting Behavior of Imidazolium Based Ionic Liquids: A Molecular Dynamics Study
3:30 PM
(376c) Relating Segregation Behavior in Metal Alloy Nano-Particles of Different Shapes and Sizes
3:30 PM
(376i) Statistical Learning Approaches for Identifying Descriptors of Metal/Support Interactions in Catalysis
3:30 PM
(376p) First-Principles Study on Unexpectedly Large Lattice Expansion of PdHx Nanoparticles Generated in Situ in TEM Graphene Liquid Cell

Pages

Topics: 
Computational Molecular Engineering

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