Christine Aikens, Kansas State University, "Electron and Electron-Nuclear Dynamics in Noble Metal Nanoclusters"
Tom Darden, OpenEye Scientific Software, “Adventures in Crystal Packing”
Elfi Kraka, Southern Methodist University, "The Local Mode Analysis -- Decoding Information from Vibrational Spectroscopy Data"
Peter Pulay, University of Arkansas, "Selection of Active Orbitals for Strong Electron Correlation"
Invited Speakers:
Tulay Atesin, University of Texas Rio Grande Valley, "Mechanistic Investigation of Palladium-Catalyzed Heteroarylation of Acetophenone with 3-Bromopyridine"
Reda Bababrik (Graduate Student), University of Oklahoma, "Solvent-Mediated Charge Separation Drives Alternate Hydrogenation Path of Furanics in Liquid Water"
Thomas L. Ellington (postdoc), Baylor University, "Probing the Noncovalent Interactions in Halogen Bond Driven Molecular Assemblies"
Shervin Fatehi,University of Texas Rio Grande Valley, "The Effect of Temperature on Quantitative Measures of Steric Hindrance"
Christopher Fennell, Oklahoma State University, "Modeling Hydrogen Bonding with Spherical Harmonic Interactions"
Liangliang Huang, University of Oklahoma, "Carbon-Based Complex Structure and Model Development''
Jonathan Jerke, Texas Tech University, "Algorithmic Speedup for Computational Sciences"
Prabir Khatua (postdoc), University of Oklahoma, "In Silico Studies in Exploring the Early Stages of Aggregation of Serum Amyloid A"
Donald Kouri, University of Houston, "Revisiting Heisenberg's Uncertainty Principle" (Cancelled)
Hao Li (postdoc), University of Houston, "Detecting Exciton-Exciton Correlations Using Quantum Entanglement Spectroscopy"
Hans Lischka, Texas Tech University, "Multireference Calculations for Polyradical Character and Luminescence Properties of Polycyclic Aromatic Hydrocarbons"
Yuezhi Mao (postdoc), Stanford University, "Accurate Prediction of Electronic Coupling for Hole and Electron Transfer Using Absolutely Localized Molecular Orbitals"
Ye Mei, East China Normal University, "Fast Ab Initio QM/MM Free Energy Calculations via the Reference-Potential Approach"
Yinglong Miao, University of Kansas, "Gaussian Accelerated Molecular Dynamics (GaMD): Method Developments and Applications"
Blaine Mooers, University of Oklahoma Health Science Center, "Creation of Exquisite Images of Biomolecular Structures in PyMol with Shortcuts"
Kwangho Nam, University of Texas at Arlington, "Multiscale Simulations of Kinase Conformational Dynamics, Catalysis and Regulation"
Kenneth Nicholas, University of Oklahoma, "Design and Computational Evaluation of Potential Catalysts for Carbon Dioxide and Nitrous Oxide Splitting"
Preeti Pandey (Postdoc), University of Oklahoma, "Molecular Dynamics Estimates of the Solubility of Antibacterial Peptide Nisin''
Bill Poirier, Texas Tech University, “Tensor Product Methods for Exact Schrödinger Solutions in Electronic Structure”
Brenda Rubenstein, Brown University , "Ab Initio Finite Temperature Quantum Monte Carlo"
Susan Schroeder, University of Oklahoma, "The Challenges of Predicting Viral RNA with Multiple Functional Structures"
Jindal Shah, Oklahoma State University, “Binding Modes of Ionic Liquid Cation-Iron Porphyrin Complexes”
Thomas Sommerfeld, Southeastern Louisiana University, "Descriptors for the Excluded Volume in Dipole-Bound Anions: AmineN oxides as a Test Case"
Daniel Tabor, Texas A&M, "Active Search for Organic Functional Materials with Machine Learning"
Lela Vukovic, UTexas El Paso, "Computational Modeling of Biomedical systems: Oligonucleotide-Carbon Nanotube Biosensor Platforms and Virucidal Nanoparticles"
Lee Woodcock, University of South Florida, "Making the Inaccessible Accessible: Novel Techniques for Obtaining Accurate QM/MM Free Energies at Affordable Costs"
Danny Yeager, Texas A&M, "Studies with the Complex Scaled Multiconfigurational Spin Tensor Electron Propagator Method (CMCSTEP)"
Guobin Zhou (Graduate Student), University of Oklahoma, "First Adsorbed Water Layer and Its Wettability Transition Under Compressive Lattice Strain"
Poster Presenters:
Note that best poster awards will be given out.
Francis Acquah, University of Oklahoma Health Science Center, "Structure-Based Discovery of Lead Compounds Targeting RNA Substrates Involved in Trypanosome Mitochondria RNA Editing"
Abdurrahman C Atesin, University of Texas Rio Grande Valley, "Conformational Analysis of (hetero)aryl-Palladium(II)-enolate Isomers using Molecular Mechanics and Density Functional Theory"
Apurba Bhattarai, University of Kansas, "G-Protein-Coupled Receptor-Membrane Interactions Depend on the Receptor Activation State"
Jerrano L. Bowleg, Mississippi State University, "Using Chimeric Peptides to Understanding the Mechanism of Pin1 Inter-Domain Interaction Binding"
Parth Chaturvedi, University of Texas at El Paso, "Structural Properties of Small Single-Stranded Circular Nucleic Acids"
Debojyoti Das, Texas Tech University, “Using ScalIT to Compute Bound ro-vibrational Levels of H3+”
Jeremy Davis, Southeastern Louisiana University, “Excluded-volume Descriptors for Explaining Trends in the Electron Binding Energies of Dipole-Bound States of Nitriles"
W.M. Uvin G. De Alwis, Baylor University, “Electronic Structure Modification of Monolayer Phosphorene via Edge Passivation"
Daniel Devore, Bayor University, "Halogen Bonding in Graphitic Carbon Nitride Building Blocks"
Beata Dulko-Smith, University of Texas at Arlington, "Improving the description of non-bonded interactions in AM1 and PM3 through re-parameterization of the D3BJ and H4 empirical corrections"
Inga Leus, University of Oklahoma, "Application of a Fragment-Based Machine Learning Algorithm for Drug Design of Antibiotics against Multidrug Resistant Bacteria"
Jennifer Londono, University of Oklahoma, "Interactions of N-hydroxyamphetamine with an Iron Porphyrin: A Unique Intramolecular H-bond Probed by DFT Calculation"
Rajendra Maharjan, Oklahoma State University, "Identification and Quantification of Water Ordering in Liquid, Crystalline, and Supercooled Water"
James Mao, University of Texas at Arlington, "The Role of Metal Ions in DNA Polymerase beta Catalysis: A Density Functional Theory Investigation"
Jitender Mehla, University of Oklahoma, "Structure Activity Relationship of Rempex Compounds: Translating Chemical Diversity into Biological Activities"
Natalie Nguyen, University of Oklahoma, “Comparison of Stability of Native to D-retro-inverso Amylin and the Effect of Force Field on Conformational Preferences”
Reed Nieman, Texas Tech University, "Benchmark ab initio Calculations of Poly(p-phenylenevinylene) Dimers: Structure and Exciton Analysis"
Patrick Olademehin, Baylor University, "Conformational Analyses of Select Transport Prodrugs Suitable for TLR4 Inhibition using Density Functional Theory"
Xiaoliang Pan, University of Oklahoma, "Efficient and Accurate Estimation of Free Energy Profiles for Kemp Elimination Reactions"
William Parkinson, Southeastern Louisiana University, “A Computational Study of Candidate Molecules fro Photodynamic Therapy”
Shristi Pawnikar, University of Kansas, "Pathways and Mechanism of Drug Binding to Chemokine Receptors Revealed by Accelerated Molecular Simulations"
Alan J. Ray, University of Oklahoma, “Using Replica-exchange-with-tunneling to Access the Lymphotactin Folding Switch”
Dineli T. S. Ranathunga, University of Texas at Dallas, "In Silico Modelling for Characterization of Polyvinylpyrrolidone as a Turn-Off Fluorescent Sensor for Anions in Water"
Janos Sarka, Texas Tech, "On Neglecting Coriolis and Related Couplings in First-Principles Rovibrational Spectroscopy: Considerations of Symmetry, Accuracy, and Simplicity"
Theo Rusmore, University of Oklahoma, "The Performance of DFT methodology in Predicting the Enantioselectivity of Oxygen Atom Transfer Reactions Catalyzed by Dioxomolybdenum (VI) Complexes of Chiral Modular Ligands"
Zilin Song, Southern Methodist University, "Quantifying residue importance in β-lactamases catalysis through machine learning based regression methods"
Matt Swann, University of Oklahoma, "Computational Studies of Potential Ruthenium Catalysts for Carbon Dioxide and Nitrous Oxide Splitting and Oxygen-Evolution Reactions"
Jacob Tinnin, University of Houston, "Interfacial Molecular Structure and Charge Transfer Rates in Subphthalocyanine/C60 Organic Photovoltaic System"
Francesco Trozzi, Southern Methodist University, "Interrogating Light-Induced Allosteric Mechanism of the Circadian Protein Homodimer Zeitlupe Through a Computational Microscope"
Jinan Wang, University of Kansas, "Improved Modeling of Peptide-Protein Binding through Global Docking and Accelerated Molecular Dynamics Simulations"
Wenhua Wang, University of Oklahoma, "Early Steps in Serum Amyloid A Amyloid Formation"
K. L. Dimuthu Weerawardene, Baylor University, "Phosphorene and graphitic carbon nitride heterojunctions as efficient metal-free photocatalysts".
Pengzhi Zhang, University of Houston, “Rapid Determination of Calcium Charge in Varying Calmodulin Environments Using Machine Learning”