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
Neeraj Rai, Nusrat Jahan, Md Masrul Huda
(360ar) Identifying the Stoichiometry of the Metastable Cu3+ State in Alkaline Electrochemical Systems Using DFT-Based Theoretical Raman Standards
Lars Ostervold, Lauren F. Greenlee, Michael Janik, Bolton Tran, Maxwell Wetherington, Konstantinos Alexopoulos
(360p) Exceptional Stability of Gd-Doped UO2 Against Surface Oxidation: First-Principles Study
Byungchan Han, Minjoon Hong
(360as) Bayesian Forcefield Driven Monte Carlo and Molecular Dynamics Simulations of O and Cl Promoted Silver Surface Reconstructions
Anna Sviripa, Christopher Paolucci, David Flaherty, Ching-Tien Chen
(360q) Explaining Improvements in Li-Ion Battery Performance By Atomic Layer Deposition of Alumina Using Molecular Dynamics Simulation
Julie A. Nguyen, Abigayle Becker, Krishan Kanhaiya, Alan Weimer, Hendrik Heinz
(360at) Explosive Mechanochemistry: Foundations for Strength-Aware Chemical Kinetics
Brad Steele, Matthew Kroonblawd, Brenden Hamilton, Chunyu Li, Matthew Nelms, Ryan Austin, Laurence E. Fried
(360s) Positive Unlabeled Learning of Peptide Properties
Andrew White, Mehrad Ansari
(360v) Coarse-Grained Molecular Dynamics Simulations of ssDNA Loaded Adeno-Associated Virus
Tibo Duran, Arani Chanda, Willow DiLuzio, Ryan Bellucci, Shivangi Naik, Bodhisattwa Chaudhuri
(360t) Elucidating Ligand Selectivity and Partial Agonism Towards Cannabinoid Receptors Using Machine Learning Approaches
Soumajit Dutta, Balaji Selvam, Diwakar Shukla, Austin Weigle
(360au) Protein Interactions Determined from Computational Methods
Ken A. Dill, Gregory Dignon, Dima Kozakov, Barbara Hribar-Lee
(360u) Molecular Simulations of Protein/Ligand-Mediated Microglial Activation in Alzheimer’s Disease
Emma Lietzke, Kayla Sprenger, Kimberley Bruce
(360av) A Computational Study for Predicting Stability Differences in Multiple Conformations of the Sars-Cov?2 Frameshifting RNA Element
Karim Malekzadeh, Gul H. Zerze
(360w) Design of Pore Wall Chemistry to Control Solute Transport and Selectivity
Sally Jiao, M. Scott Shell
(360c) The Role of Heteroatom Placement and Chain Branching on Quaternary Ammonium Salts for Phase Transfer Catalysis
Brooks Rabideau, Rome Parker
(360aw) Comparison of Advanced Sampling Techniques for Atomistic Scale RNA Folding
Kosar Rahimi, Gul H. Zerze
(360x) Studying Anhydrous Proton Transport on Graphene-Based Materials Using Deep Learning Methods
Siddarth Achar, Leonardo Bernasconi, Linfeng Zhang, Karl Johnson
(360ax) Understanding the Normal Bicontinuous Cubic Phase in Gemini Lyotropic Liquid Crystals in Order to Design Selective Separations
Nathanael Schwindt, Subin Sahu, Michael Shirts, Douglas L. Gin, Richard Noble
(360y) The Nuclear and Surface Electrostatic Potential As Descriptors of Chemical Interactions
Joakim Halldin Stenlid, Frank Abild-Pedersen
(360d) Investigating the Effect of Oxidic Functional Group on Graphene Oxide-Molybdenum Disulfide Heterostructures As Anode for Sodium-Ion Battery
Wonmyung Choi, Byungchan Han
(360e) A Study on the Ionic Conductivity Improvement Mechanism of Halospinel Li2Sc2/3Cl4 By Variable Li and Dopant Concentration
SuSeong Hyun, Byungchan Han, Minjoon Hong, Hoje Chun
(360bg) Investigating Stable and Active Catalysts for Hydrogen Generation Via Methane Pyrolysis in Molten Media, Using Ab Initio Molecular Dynamics
Ojus Mohan, Samir H. Mushrif
(360z) Understanding DNA Hybridization through Thermodynamics and Kinetics of Abasic Oligomers
Mike Jones, Andrew Ferguson, Brennan Ashwood, Andrei Tokmakoff
(360ay) Parameterization of C, Si, and Ge in the Common Harmonic Form for Molecular Dynamics Simulations
Katarina Odak, Hendrik Heinz, Alan Weimer
(360aa) The Chebyshev Interaction Model for Efficient Simulations (ChIMES): Machine-Learned Interatomic Models for Quantum-Accurate Reactive Simulation
C. Huy Pham, Rebecca Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea
(360f) Redox Behavior of Single Atom Catalysts for the Upgrading of Plastic Waste-Derived Species
Jeremy Hu, Hilal Ezgi Toraman, Michael Janik, Konstantinos Alexopoulos, Mikyung Hwang, Eun Mi Kim
(360az) The Role of Antiretroviral Therapeutics As Both Inhibitors and Substrates of P-Glycoprotein
Daisy Fuchs, Kayla Sprenger, Sahana Balaji
(360ab) Inverse Design of Open Nanocrystal Superlattices Using an Oscillating Pair Potential
Michael Howard, Chase Petix
(360g) Revisiting Nanoparticle Interactions for Effective Nanofluid Modeling and Simulation
Jee-Ching Wang
(360ba) Modeling of Photoresist Pattern Formation in EUV Lithography Through Molecular Dynamics Simulations
Seungtae Kim, Sangwoo Kwon, Won Bo Lee
(360a) Exploring canyons in soft and glassy energy landscapes using metadynamics
Amruthesh Thirumalaiswamy, Robert Riggleman, John C. Crocker
(360bb) Benchmarking Martini 3.0 Force Field for Reproducing Thermodynamic Properties of Biomolecular Condensates
Ayush Gupta, Gul H. Zerze
(360ac) Using Text-Mining and Community Knowledge to Quantify and Engineer Stability in MOFs
Aditya Nandy, Heather Kulik
(360bc) Understanding Protein Unfolding Under Different Stressors from Molecular Dynamics Simulations
Yinhao Jia, Janani Sampath
(360ad) Electrical Double Layer Capacitance and Polarizability Modeled Using Classical Molecular Dynamics.
Bolton Tran, Scott T. Milner, Michael Janik
(360bh) Extending the MolMod Database to Transferable Force Fields
Sebastian Schmitt, Gajanan Kanagalingam, Daniel Fröscher, Florian Fleckenstein, Hans Hasse, Simon Stephan
(360bd) CCR5-Eriously? Reexamining HIV-1 Tropism Switching with In Silico directed Evolution
Jonathan Faris, Bailey Zinger, Brenden Petersen, Kayla Sprenger
(360ae) Insights of Phenolic Compounds Extraction from an Aqueous Environment Using Natural Deep Eutectic Solvents: Quantum Chemical and Molecular Dynamics Simulation
Nikhil Kumar, Tamal Banerjee
(360bi) Mass Transfer through Vapor-Liquid Interfaces of Binary Mixtures studied by Non-Stationary Molecular Dynamics Simulations
Dominik Schaefer, Jens Staubach, Simon Stephan, Hans Hasse
(360be) Monte Carlo Simulations Predicting Adsorption of 1,4-Dioxane in All-Silica Zeolites
Tyler R. Josephson, Samiha Sharlin
(360af) Investigating the Electrocatalytic Reduction of 2,4,6-Tri-Nitro-Toluene (TNT) across Late Transition Metal Surfaces Using Density Functional Theory Methods
Andrew Wong, Joshua Miller, Brandon Perdue, Michael Janik
(360bj) Theoretical Investigation of The Coverage Effect on Ni-In Intermetallic Catalysts for Selective Hydrogenation of Acetylene to Ethylene
Zahra Almisbaa, Hassan Aljama, Luigi Cavallo, Philippe Sautet
(360bf) Coarse-Grained Models of Polyetherketoneketone (PEKK) Used to Perform Fusion Weld Simulations and Predict Resulting Mechanical Properties.
Chris Jones, Jenny Fothergill, Rainier Barrett, Eric Jankowski
(360ag) Identification of Potential TMPRSS2 Inhibitors By Virtual Screening Using Molecular Docking and Machine Learning
Suraj Ugrani
(360h) The Molecular Simulation Design Framework (MoSDeF): New Capabilities
Co D. Quach, Justin Gilmer, Umesh Timalsina, Nicholas C. Craven, Christopher Iacovella, Clare McCabe, Peter Cummings
(360ah) Self-Assembly of Lobed Colloidal Particles into Porous Morphologies
Brunno C. Rocha, Harish Vashisth
(360i) Microbubbles As Non-Invasive Targets for Blood Brain Barrier Disruption: An in silico investigation
Bailey Zinger, Payton Martinez, Kendra Kreienbrink, Mark A. Borden, Kayla Sprenger
(360ai) Simulation of Lipid Membranes Using Coarse-Grained Model and Reverse-Mapping
Taku Ozawa, Hiroya Nitta
(360aj) Determination of Electronic Driving Factor for Selective Adsorption of Arsenic over Phosphorous Oxoanions By Fe(III)-Crosslinked Chitosan Using DFT
Obinna Nwokonkwo, Christopher Muhich
(360j) Deep Reinforcement Learning As a Tool to Enable Coarse Grained Vaccine Models
Daniel Orbidan, Jonathan Faris, Brenden Petersen, Kayla Sprenger
(360ak) Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations
Mangesh Bhendale, Arpita Srivastava, Jayant K Singh