Poster Session: Computational Molecular Science and Engineering Forum | AIChE

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Poster Session: Computational Molecular Science and Engineering Forum

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Papers

3:30 PM
(360ab) Inverse Design of Open Nanocrystal Superlattices Using an Oscillating Pair Potential
3:30 PM
(360aj) Determination of Electronic Driving Factor for Selective Adsorption of Arsenic over Phosphorous Oxoanions By Fe(III)-Crosslinked Chitosan Using DFT
3:30 PM
(360at) Explosive Mechanochemistry: Foundations for Strength-Aware Chemical Kinetics
3:30 PM
(360ba) Modeling of Photoresist Pattern Formation in EUV Lithography Through Molecular Dynamics Simulations
3:30 PM
(360j) Deep Reinforcement Learning As a Tool to Enable Coarse Grained Vaccine Models
3:30 PM
(360s) Positive Unlabeled Learning of Peptide Properties
3:30 PM
(360a) Exploring canyons in soft and glassy energy landscapes using metadynamics
3:30 PM
(360y) The Nuclear and Surface Electrostatic Potential As Descriptors of Chemical Interactions
3:30 PM
(360ag) Identification of Potential TMPRSS2 Inhibitors By Virtual Screening Using Molecular Docking and Machine Learning
3:30 PM
(360aq) Effect of Solvent Quality on Structure and Dynamics of Lignin in Solution
3:30 PM
(360bg) Investigating Stable and Active Catalysts for Hydrogen Generation Via Methane Pyrolysis in Molten Media, Using Ab Initio Molecular Dynamics
3:30 PM
(360bf) Coarse-Grained Models of Polyetherketoneketone (PEKK) Used to Perform Fusion Weld Simulations and Predict Resulting Mechanical Properties.
3:30 PM
(360o) Electron Density Prediction with Graph Neural Networks on Large Catalyst Datasets
3:30 PM
(360e) A Study on the Ionic Conductivity Improvement Mechanism of Halospinel Li2Sc2/3Cl4 By Variable Li and Dopant Concentration
3:30 PM
(360v) Coarse-Grained Molecular Dynamics Simulations of ssDNA Loaded Adeno-Associated Virus
3:30 PM
(360ad) Electrical Double Layer Capacitance and Polarizability Modeled Using Classical Molecular Dynamics.
3:30 PM
(360an) Development and Validation of Non-Bonded Interaction Parameters between Coarse-Grained Amino Acid Models and Water
3:30 PM
(360av) A Computational Study for Predicting Stability Differences in Multiple Conformations of the Sars-Cov?2 Frameshifting RNA Element
3:30 PM
(360bc) Understanding Protein Unfolding Under Different Stressors from Molecular Dynamics Simulations
3:30 PM
(360l) Toward Accurate and Transferable Coarse-Grained Peptide Models Using Data-Driven Approaches
3:30 PM
(360u) Molecular Simulations of Protein/Ligand-Mediated Microglial Activation in Alzheimer’s Disease
3:30 PM
(360bi) Mass Transfer through Vapor-Liquid Interfaces of Binary Mixtures studied by Non-Stationary Molecular Dynamics Simulations
3:30 PM
(360aa) The Chebyshev Interaction Model for Efficient Simulations (ChIMES): Machine-Learned Interatomic Models for Quantum-Accurate Reactive Simulation
3:30 PM
(360ai) Simulation of Lipid Membranes Using Coarse-Grained Model and Reverse-Mapping
3:30 PM
(360as) Bayesian Forcefield Driven Monte Carlo and Molecular Dynamics Simulations of O and Cl Promoted Silver Surface Reconstructions
3:30 PM
(360az) The Role of Antiretroviral Therapeutics As Both Inhibitors and Substrates of P-Glycoprotein
3:30 PM
(360i) Microbubbles As Non-Invasive Targets for Blood Brain Barrier Disruption: An in silico investigation
3:30 PM
(360q) Explaining Improvements in Li-Ion Battery Performance By Atomic Layer Deposition of Alumina Using Molecular Dynamics Simulation
3:30 PM
(360g) Revisiting Nanoparticle Interactions for Effective Nanofluid Modeling and Simulation
3:30 PM
(360x) Studying Anhydrous Proton Transport on Graphene-Based Materials Using Deep Learning Methods
3:30 PM
(360af) Investigating the Electrocatalytic Reduction of 2,4,6-Tri-Nitro-Toluene (TNT) across Late Transition Metal Surfaces Using Density Functional Theory Methods
3:30 PM
(360ap) Developing Deep Learning Models to Predict Sigma Profiles of Lignin-Derived Organic Molecules
3:30 PM
(360ax) Understanding the Normal Bicontinuous Cubic Phase in Gemini Lyotropic Liquid Crystals in Order to Design Selective Separations
3:30 PM
(360be) Monte Carlo Simulations Predicting Adsorption of 1,4-Dioxane in All-Silica Zeolites
3:30 PM
(360n) Elucidating Ethylene Hydrogenation on Site Isolated Intermetallic Catalysts
3:30 PM
(360d) Investigating the Effect of Oxidic Functional Group on Graphene Oxide-Molybdenum Disulfide Heterostructures As Anode for Sodium-Ion Battery
3:30 PM
(360ac) Using Text-Mining and Community Knowledge to Quantify and Engineer Stability in MOFs
3:30 PM
(360ak) Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations
3:30 PM
(360au) Protein Interactions Determined from Computational Methods
3:30 PM
(360bb) Benchmarking Martini 3.0 Force Field for Reproducing Thermodynamic Properties of Biomolecular Condensates
3:30 PM
(360k) Optiboost: A Method for Choosing a Safe and Efficient Boost for the Bond-Boost Method in Accelerated Molecular Dynamics (AMD) Simulations with Hyperdynamics (HD)
3:30 PM
(360t) Elucidating Ligand Selectivity and Partial Agonism Towards Cannabinoid Receptors Using Machine Learning Approaches
3:30 PM
(360bh) Extending the MolMod Database to Transferable Force Fields
3:30 PM
(360z) Understanding DNA Hybridization through Thermodynamics and Kinetics of Abasic Oligomers
3:30 PM
(360ah) Self-Assembly of Lobed Colloidal Particles into Porous Morphologies
3:30 PM
(360ar) Identifying the Stoichiometry of the Metastable Cu3+ State in Alkaline Electrochemical Systems Using DFT-Based Theoretical Raman Standards
3:30 PM
(360ay) Parameterization of C, Si, and Ge in the Common Harmonic Form for Molecular Dynamics Simulations
3:30 PM
(360h) The Molecular Simulation Design Framework (MoSDeF): New Capabilities
3:30 PM
(360p) Exceptional Stability of Gd-Doped UO2 Against Surface Oxidation: First-Principles Study
3:30 PM
(360f) Redox Behavior of Single Atom Catalysts for the Upgrading of Plastic Waste-Derived Species

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Computational Molecular Engineering

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Non-Members $225.00

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