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
Xiaohong Yin, Feng Xin
(342n) Solidification Model for Silicon Crystal-Melt Interface in the Horizontal Ribbon Growth Process: A Molecular Dynamics Study
Victor Fabiyi, Eunsu Paek
(342p) First-Principles Study of the Role of Carbon Host in the Sodiation of Selenium
Sungwon Park, Eunsu Paek
(342q) Optimization of High-Throughput Photocatalyzed Bimetallic Nanoparticles Using Online Active Learning
Kirby Broderick, Zachary Ulissi, Eric Lopato, Stefan Bernhard
(342bd) Clean, High Quality Low Emission Transportation Fuels with Fischer-Tropsch Synthesis: A Mesoscale Study of Transport Processes in Confined Systems
Konstantinos D. Papavasileiou, Loukas D. Peristeras, Andreas Bick, Ioannis Economou
(342bk) Deep Learning Molecular Force Field for Gaseous Adsorption in Metal-Organic Frameworks with Open-Metal Sites
Li-Chiang Lin, Joshua Howe, Ishan Pandey, Chi-Ta Yang, Chau-Chyun Chen, Archit Datar
(342aq) Estimation of the Binary Interaction Parameters of the Anrtl Model Using Molecular Simulations
Chau-Chyun Chen, Rajasi Shukre, Rajesh Khare
(342r) Structure-Property Relationships of Thiolate-Protected Metal Nanoclusters
Michael Cowan, Giannis Mpourmpakis
(342ar) DFT-Based Solvent Screening for Temperature Swing Solvent Extraction of High Salinity Brines
Xiaoyang Liu, Gabriel Barbosa, Steven Weinman, Jason Bara, C. Heath Turner
(342bc) Molecular Dynamic Investigations of E. coli and V. Cholerae Fadl Homologs
Andrew Turgeson, Bradley Harris, David Giles
(342s) Gaining Mechanistic Insights into the Influence of O-Linked Glycosylation on Insulin Properties with Molecular Dynamics
Wei-Tse Hsu, Dominique Ramirez, Zhongping Tan, Tarek Sammakia, Michael Shirts
(342as) Theory and Simulation Studies of Structure and Thermodynamics in Polymer Blends and Polymer Nanocomposites with Directional Interactions
Arjita Kulshreshtha, Arthi Jayaraman
(342f) Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
Pierre Walker, Yunsie Chung, Florence Vermeire, William Green, Haoyang Wu, Michael Abraham
(342t) Si and C Models as the Basis for Regression-Driven Development of the Interface Force Field
Katarina Odak, Hendrik Heinz, Alan Weimer, Julie Nguyen
(342u) Altered Protein Dynamics Delineates the Oncogenic Potential of Various Kinase Mutations
Keshav Patil, Stanislav Y. Shvartsman, Ravi Radhakrishnan
(342an) Electronic Structure Modeling of Electric Field Driven Catalysis and Electrocatalytic Kinetics
Michael J. Janik, Naveen Agrawal
(342bi) Relative Resolution: Implementation in Lammps of the Coulomb Potential
Aviel Chaimovich
(342aw) Multimodal Integrated Modelling for COVID-19 Health Risk Management
Dimosthenis Sarigiannis, Ioannis Petridis, Achilleas Karakoltzidis, Spyros Karakitsios
(342bh) Molecular Simulation Study of Deep Eutectic Solvent-Water Liquid-Liquid Interfaces
Usman Abbas, Qing Shao
(342bg) Development of Accurate Coarse-Grained Models of Polar Organic Solvents
Soumil Joshi, Sanket Deshmukh
(342ad) Computational Studies of the Phase Transitions and Self-Assembly of Thermoresponsive Peptide-Based Biomaterials
Phillip Taylor, April Kloxin, Arthi Jayaraman
(342v) Toward Data-Driven Approaches to Inverse Design: Fast and Accurate Evaluation of Gas Adsorption and Diffusivity in Nanoporous Materials
Musen Zhou, Jianzhong Wu
(342ae) Accelerating on-the-Fly Active Learning of Catalyst Simulations Using Large Scale Pretrained Models
Joseph Musielewicz, Muhammed Shuaibi, Zachary Ulissi
(342h) Excluded Volume Monte Carlo Simulations for Anisotropic Fluid Structure Predictions
Rizwanur Rahman, Michael P. Hoepfner
(342af) Computational Analysis of Confined Deep Eutectic Solvents and Ionic Liquids for Separations of Carbon Dioxide from Methane
Jiaming Xu, Francisco Hung
(342w) The Molecular Simulation Design Framework (MoSDeF): New Features to Improve User Experience and Support Reproducible Molecular Simulations
Nicholas C. Craven, Justin Gilmer, Co Quach, Umesh Timalsina, Ray Matsumoto, Parashara Shamaprasad, Arjun Bansal, Christopher Iacovella, Clare McCabe, Peter Cummings
(342av) Molecular Dynamic Investigations of Thermodynamic and Transport Properties of Trinidad and Tobago Asphaltenic Heavy Oils
Festus Addo-Yobo, Adrian Lutchman
(342x) Managing a High-Throughput Screening Workflow with Open-Source Software: A Study of Tribological Properties of Thin Films
Co D. Quach, Justin Gilmer, Christopher Iacovella, Peter Cummings, Clare McCabe
(342ag) Molecular Dynamics Simulations of the Inhibition of HIV and Host Cell Machinery By Antiretroviral Drugs
Daisy Fuchs, Kayla Sprenger
(342bf) Ensemble Dependence of Mechanical Relaxations and Their Underlying Correlation Functions
Mason Hyde, Michael Greenfield, Faramarz Joodaki
(342aj) Predicting Rate Constants for Catalyzed Reactions with Machine Learning
Stephanie Valleau, Brenden Pelkie
(342az) Chain Topology Structure Simulation of Linear Low-Density Polyethylene Based on Graph Theory and Monte Carlo Algorithm
Jie Wang
(342aa) Mathematical Modeling of the Observed Neutralization Threshold of Antibodies Against Sars-Cov-2
Emily Rhodes, Kayla Sprenger, Tim Whitehead
(342ak) Predicting Uncertainty in Supervised Machine Learning Predictions of Chemical Kinetics
Evan Komp, Stephanie Valleau
(342al) Transforming Automated Quantum Chemistry Calculation Workflows with Machine Learning: Towards Faster and More Accurate Chemical Discovery
Chenru Duan, Heather Kulik
(342am) Improving Feature Selection Methods for Heterogeneous Catalysis
Chun-Yen Liu, Shengbin Ye, Meng Li, Thomas Senftle
(342ay) Is Curvature Better? Examining the Structure of Nanoparticles Containing Curved Carbons
Jacob W Martin, Kimberly Bowal, Markus Kraft
(342ax) Epidemic Models with ‘Time Since Infection’: Efficient and Flexible Modeling Tools
Joseph Peterson, Ronojoy Adhikari
(342g) Inverse Design of Molecular Probes to Bind with Water Contaminants
Siva Dasetty, Yuqin Wang, Stuart J. Rowan, Sang Soo Lee, Seth B. Darling, Chris J. Benmore, Rebecca Willet, Eric Jonas, Junhong Chen, Andrew Ferguson
(342i) Machine Learning of Retrosynthetic Disconnections and Reaction Outcomes: Influence of Reaction Template Characteristics
Andrea Aude, Esther Heid, William Green
(342k) Mechanistic Insights into HIV Common Escape Pathways from Broadly Neutralizing Antibodies Via Molecular Dynamics Simulations
Jonathan Faris, Kayla Sprenger, Allen Lin, Alejandro Balazs
(342l) Workflow Development for First-Principles Molecular Simulations in CP2K
Ramanish Singh, Colin Bunner, Tyler Josephson, Ray Matsumoto, Peter Cummings, Joern Siepmann