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