2022 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Co-Chair

Presentations

03:30 PM

(360aq) Effect of Solvent Quality on Structure and Dynamics of Lignin in Solution
(360ar) Identifying the Stoichiometry of the Metastable Cu3+ State in Alkaline Electrochemical Systems Using DFT-Based Theoretical Raman Standards
(360p) Exceptional Stability of Gd-Doped UO2 Against Surface Oxidation: First-Principles Study
(360as) Bayesian Forcefield Driven Monte Carlo and Molecular Dynamics Simulations of O and Cl Promoted Silver Surface Reconstructions
(360q) Explaining Improvements in Li-Ion Battery Performance By Atomic Layer Deposition of Alumina Using Molecular Dynamics Simulation
(360at) Explosive Mechanochemistry: Foundations for Strength-Aware Chemical Kinetics
(360s) Positive Unlabeled Learning of Peptide Properties
(360v) Coarse-Grained Molecular Dynamics Simulations of ssDNA Loaded Adeno-Associated Virus
(360t) Elucidating Ligand Selectivity and Partial Agonism Towards Cannabinoid Receptors Using Machine Learning Approaches
(360au) Protein Interactions Determined from Computational Methods
(360u) Molecular Simulations of Protein/Ligand-Mediated Microglial Activation in Alzheimer’s Disease
(360av) A Computational Study for Predicting Stability Differences in Multiple Conformations of the Sars-Cov?2 Frameshifting RNA Element
(360w) Design of Pore Wall Chemistry to Control Solute Transport and Selectivity
(360c) The Role of Heteroatom Placement and Chain Branching on Quaternary Ammonium Salts for Phase Transfer Catalysis
(360aw) Comparison of Advanced Sampling Techniques for Atomistic Scale RNA Folding
(360x) Studying Anhydrous Proton Transport on Graphene-Based Materials Using Deep Learning Methods
(360ax) Understanding the Normal Bicontinuous Cubic Phase in Gemini Lyotropic Liquid Crystals in Order to Design Selective Separations
(360y) The Nuclear and Surface Electrostatic Potential As Descriptors of Chemical Interactions
(360d) Investigating the Effect of Oxidic Functional Group on Graphene Oxide-Molybdenum Disulfide Heterostructures As Anode for Sodium-Ion Battery
(360e) A Study on the Ionic Conductivity Improvement Mechanism of Halospinel Li2Sc2/3Cl4 By Variable Li and Dopant Concentration
(360bg) Investigating Stable and Active Catalysts for Hydrogen Generation Via Methane Pyrolysis in Molten Media, Using Ab Initio Molecular Dynamics
(360z) Understanding DNA Hybridization through Thermodynamics and Kinetics of Abasic Oligomers
(360ay) Parameterization of C, Si, and Ge in the Common Harmonic Form for Molecular Dynamics Simulations
(360aa) The Chebyshev Interaction Model for Efficient Simulations (ChIMES): Machine-Learned Interatomic Models for Quantum-Accurate Reactive Simulation
(360f) Redox Behavior of Single Atom Catalysts for the Upgrading of Plastic Waste-Derived Species
(360az) The Role of Antiretroviral Therapeutics As Both Inhibitors and Substrates of P-Glycoprotein
(360ab) Inverse Design of Open Nanocrystal Superlattices Using an Oscillating Pair Potential
(360g) Revisiting Nanoparticle Interactions for Effective Nanofluid Modeling and Simulation
(360ba) Modeling of Photoresist Pattern Formation in EUV Lithography Through Molecular Dynamics Simulations
(360a) Exploring canyons in soft and glassy energy landscapes using metadynamics
(360bb) Benchmarking Martini 3.0 Force Field for Reproducing Thermodynamic Properties of Biomolecular Condensates
(360ac) Using Text-Mining and Community Knowledge to Quantify and Engineer Stability in MOFs
(360bc) Understanding Protein Unfolding Under Different Stressors from Molecular Dynamics Simulations
(360ad) Electrical Double Layer Capacitance and Polarizability Modeled Using Classical Molecular Dynamics.
(360bh) Extending the MolMod Database to Transferable Force Fields
(360bd) CCR5-Eriously? Reexamining HIV-1 Tropism Switching with In Silico directed Evolution
(360ae) Insights of Phenolic Compounds Extraction from an Aqueous Environment Using Natural Deep Eutectic Solvents: Quantum Chemical and Molecular Dynamics Simulation
(360bi) Mass Transfer through Vapor-Liquid Interfaces of Binary Mixtures studied by Non-Stationary Molecular Dynamics Simulations
(360be) Monte Carlo Simulations Predicting Adsorption of 1,4-Dioxane in All-Silica Zeolites
(360af) Investigating the Electrocatalytic Reduction of 2,4,6-Tri-Nitro-Toluene (TNT) across Late Transition Metal Surfaces Using Density Functional Theory Methods
(360bj) Theoretical Investigation of The Coverage Effect on Ni-In Intermetallic Catalysts for Selective Hydrogenation of Acetylene to Ethylene
(360bf) Coarse-Grained Models of Polyetherketoneketone (PEKK) Used to Perform Fusion Weld Simulations and Predict Resulting Mechanical Properties.
(360ag) Identification of Potential TMPRSS2 Inhibitors By Virtual Screening Using Molecular Docking and Machine Learning
(360h) The Molecular Simulation Design Framework (MoSDeF): New Capabilities
(360ah) Self-Assembly of Lobed Colloidal Particles into Porous Morphologies
(360i) Microbubbles As Non-Invasive Targets for Blood Brain Barrier Disruption: An in silico investigation
(360ai) Simulation of Lipid Membranes Using Coarse-Grained Model and Reverse-Mapping
(360aj) Determination of Electronic Driving Factor for Selective Adsorption of Arsenic over Phosphorous Oxoanions By Fe(III)-Crosslinked Chitosan Using DFT
(360j) Deep Reinforcement Learning As a Tool to Enable Coarse Grained Vaccine Models
(360ak) Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations