2021 Annual Meeting

Session: CoMSEF Poster Session

Chair

Co-Chair

Presentations

03:30 PM

(342m) DFT Study on Ag Loaded 2H-MoS2 for Mechanism of Improved Photocatalytic Reduction of CO2
(342n) Solidification Model for Silicon Crystal-Melt Interface in the Horizontal Ribbon Growth Process: A Molecular Dynamics Study
(342p) First-Principles Study of the Role of Carbon Host in the Sodiation of Selenium
(342q) Optimization of High-Throughput Photocatalyzed Bimetallic Nanoparticles Using Online Active Learning
(342bd) Clean, High Quality Low Emission Transportation Fuels with Fischer-Tropsch Synthesis: A Mesoscale Study of Transport Processes in Confined Systems
(342bk) Deep Learning Molecular Force Field for Gaseous Adsorption in Metal-Organic Frameworks with Open-Metal Sites
(342aq) Estimation of the Binary Interaction Parameters of the Anrtl Model Using Molecular Simulations
(342r) Structure-Property Relationships of Thiolate-Protected Metal Nanoclusters
(342ar) DFT-Based Solvent Screening for Temperature Swing Solvent Extraction of High Salinity Brines
(342bc) Molecular Dynamic Investigations of E. coli and V. Cholerae Fadl Homologs
(342s) Gaining Mechanistic Insights into the Influence of O-Linked Glycosylation on Insulin Properties with Molecular Dynamics
(342as) Theory and Simulation Studies of Structure and Thermodynamics in Polymer Blends and Polymer Nanocomposites with Directional Interactions
(342f) Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
(342t) Si and C Models as the Basis for Regression-Driven Development of the Interface Force Field
(342u) Altered Protein Dynamics Delineates the Oncogenic Potential of Various Kinase Mutations
(342an) Electronic Structure Modeling of Electric Field Driven Catalysis and Electrocatalytic Kinetics
(342bi) Relative Resolution: Implementation in Lammps of the Coulomb Potential
(342aw) Multimodal Integrated Modelling for COVID-19 Health Risk Management
(342bh) Molecular Simulation Study of Deep Eutectic Solvent-Water Liquid-Liquid Interfaces
(342bg) Development of Accurate Coarse-Grained Models of Polar Organic Solvents
(342ad) Computational Studies of the Phase Transitions and Self-Assembly of Thermoresponsive Peptide-Based Biomaterials
(342v) Toward Data-Driven Approaches to Inverse Design: Fast and Accurate Evaluation of Gas Adsorption and Diffusivity in Nanoporous Materials
(342ae) Accelerating on-the-Fly Active Learning of Catalyst Simulations Using Large Scale Pretrained Models
(342h) Excluded Volume Monte Carlo Simulations for Anisotropic Fluid Structure Predictions
(342af) Computational Analysis of Confined Deep Eutectic Solvents and Ionic Liquids for Separations of Carbon Dioxide from Methane
(342w) The Molecular Simulation Design Framework (MoSDeF): New Features to Improve User Experience and Support Reproducible Molecular Simulations
(342av) Molecular Dynamic Investigations of Thermodynamic and Transport Properties of Trinidad and Tobago Asphaltenic Heavy Oils
(342x) Managing a High-Throughput Screening Workflow with Open-Source Software: A Study of Tribological Properties of Thin Films
(342ag) Molecular Dynamics Simulations of the Inhibition of HIV and Host Cell Machinery By Antiretroviral Drugs
(342bf) Ensemble Dependence of Mechanical Relaxations and Their Underlying Correlation Functions
(342aj) Predicting Rate Constants for Catalyzed Reactions with Machine Learning
(342az) Chain Topology Structure Simulation of Linear Low-Density Polyethylene Based on Graph Theory and Monte Carlo Algorithm
(342aa) Mathematical Modeling of the Observed Neutralization Threshold of Antibodies Against Sars-Cov-2
(342ak) Predicting Uncertainty in Supervised Machine Learning Predictions of Chemical Kinetics
(342al) Transforming Automated Quantum Chemistry Calculation Workflows with Machine Learning: Towards Faster and More Accurate Chemical Discovery
(342am) Improving Feature Selection Methods for Heterogeneous Catalysis
(342ay) Is Curvature Better? Examining the Structure of Nanoparticles Containing Curved Carbons
(342ax) Epidemic Models with ‘Time Since Infection’: Efficient and Flexible Modeling Tools
(342g) Inverse Design of Molecular Probes to Bind with Water Contaminants
(342i) Machine Learning of Retrosynthetic Disconnections and Reaction Outcomes: Influence of Reaction Template Characteristics
(342k) Mechanistic Insights into HIV Common Escape Pathways from Broadly Neutralizing Antibodies Via Molecular Dynamics Simulations
(342l) Workflow Development for First-Principles Molecular Simulations in CP2K