Keynote Speakers:

• 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"
• Evgeny Epifanovksy, Q-Chem, Inc., "Q-Chem 5.2: Facilitating Worldwide Scientific Breakthroughs"
• 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”

Other Guests:

• Adelia Aquino, Texas Tech University
• Gabriel Braun, Texas Tech University
• Rakhi Rajan, University of Oklahoma
• George Richter-Addo, University of Oklahoma
• Hao Tian, Southern Methodist University
• Zhibo Yang, University of Oklahoma