Events & Seminars > Upcoming Seminars

Protein engineering: from nature to nanotechnology

Proteins and protein assemblies are the biological workhorses that carry out vital functions in all living organisms. Highly complex yet efficient processes such as photosynthesis, DNA replication, or cell motility and cell division all rely on precise structure and function of proteins. The Grove lab is interested in translating fundamental knowledge and principles of how […]

Quantum Information and Computation for Chemistry

In the early twentieth century, the new field of quantum chemistry was formed by the interaction of chemists, physicists, applied mathematicians and computer scientists. In this talk, I will discuss the creation of a new field from the intersection of modern theoretical physical chemistry with the twenty-first century ideas stemming from the fields of physics […]

Discovery lipidomics workflows enabled by high resolution Orbitrap mass spectrometry and LipidSearch software

Application of lipidomics profiling to disease phenotype analysis is a rapidly growing aspect of translational medical and systems biology research. Identification of lipids by discovery lipidomics requires sophisticated software with an extensive lipid database. One of the main challenges with untargeted lipidomics is the automated identification of lipids from LC/MS-MS data. The high resolution, mass […]

3D Visualization of bacterial type III secretion machines in situ

Bacterial type III secretion system (T3SS) is widely used by many bacterial pathogens to assemble flagella for locomotion or injectisomes for translocation of virulence factors into eukaryotic host cells. The assembly of the molecular machine and the transfer of virulence factors are powered by proton motive force and ATP hydrolysis. However, efforts to uncover the […]

Biomolecular Structure, Dynamics, & Function Two Ways: RNA Biology, and Cellular Adhesion

How do complex, cellular-scale systems emerge from the structures, dynamics and interactions of their relatively simple molecular components?  This talk explores this question in two contexts: the RNA-associated Sm proteins, and the key cellular adhesion protein desmoplakin.  Sm proteins comprise a broad, evolutionarily pervasive family that plays key roles in RNA processing, in organisms ranging […]

Luminescent Boron β-Diketonate Materials for Imaging and Sensing

Luminescent boron β-diketonate dyes are known for their intense fluorescence, 2-photon absorption, and environmentally sensitive emission. We discovered that they also display unusual optical properties in the solid state. Specifically, difluoroboron dibenzoylmethane-poly(lactic acid) analogues exhibit both intense fluorescence and long-lived room temperature phosphorescence. When fabricated as nanoparticles, these simple, dual-emissive biomaterials serve as optical probes […]

Engineering immunity with hitchhiking therapeutics

Abstract: We have recently focused on engineering strategies to enhanced vaccines and immunotherapy based on two different approaches to the design of “hitchhiking” therapeutics: First, an approach to enhance adoptive cell therapy (ACT) for cancer will be described. ACT using patient-derived tumor-specific T-cells is a promising approach for cancer treatment, but strategies to enhance ACT […]

Exploring uncharted regions of atmospheric reaction pathways

Alkene ozonolysis is a primary oxidation pathway for alkenes emitted into the troposphere and also an important source of atmospheric hydroxyl radicals. Alkene ozonolysis takes place on a reaction path with multiple minima and barriers along the way to OH products. In particular, a key reaction intermediate, known as the Criegee intermediate, R1R2COO, had eluded […]

Evolution Through Cooperativity in the Alkaline Phosphatase Superfamily

It is becoming clear that many, if not even most enzymes are capable of promiscuous catalytic activities. In this context, the members of the alkaline phosphatase superfamily have been popular model systems to understand enzyme selectivity and promiscuity. Modeling these enzymes is non-trivial, due both to the complexity of the inherent chemistry involved, as well […]

Cargo encapsulation by self-assembling icosahedral containers

The self-assembly of a protein shell around a cargo is a common mechanism of encapsulation in biology, and is inspiring development of drug delivery vehicles that form by self-assembly. However, the physics underlying such multicomponent assembly processes is incompletely understood. In this talk I will describe how minimal computational models can elucidate two biological examples […]

The Origin of Cellular Life

The complexity of modern biological life has long made it difficult to understand how life could emerge spontaneously from the chemistry of the early earth.  In an effort to discover plausible pathways for the transition from chemical evolution to Darwinian evolution, we are attempting to synthesize extremely simple artificial cells.  I will present recent experimental progress towards the […]

Sustainable Conversion of Lignin to Value-Added Chemicals, Thermoplastics, and Fuels

Transition metal catalysts have been an integral part of the success story of the petrochemical industry in the past century. Two grand challenges for this century are renewable energy and the utilization of green resources. Approximately 1.4 billion tons of lignocellulosic biomass is an annually renewable source of energy and chemicals in the U.S. alone. […]

Is it just another halogen? Reassuring similarities and surprising differences in the binding to fluorine and chlorine in protic acid-haloethylene complexes

Microwave, rotational spectroscopy of gas-phase molecular heterodimers is a powerful method for determining the structures of these species.  Comparisons among the geometries adopted in a series of analogous complexes provide information regarding the nature of intermolecular interactions.  Complexes formed between protic acids and fluoroethylenes adopt similar structures that can be explained in terms of familiar […]

Scientific Utopia: Improving Openness and Reproducibility In Research

The currency of academic science is publishing.  Producing novel, positive, and clean results maximizes the likelihood of publishing success because those are the best kind of results.  There are multiple ways to produce such results: (1) be a genius, (2) be lucky, (3) be patient, or (4) employ flexible analytic and selective reporting practices to manufacture beauty.  In a competitive marketplace with […]

Straightforward Approach to Novel Curved-π Molecules: Synthesis, Structures and Applications

π-Conjugated molecules with three-dimensional architectures have attracted broad interest. In addition to their structural beauty, they exhibit unique characteristics arising from their distorted π-surface. Recently, we discovered that oxidation of amino-substituted porphyrins proceeded with high regioselectivity to afford the pyrazine-fused dimers in a one-pot operation.1 Applying this protocol to aminoanthracenes, azahelicenes were readily obtained in […]

Hip to be square: Building brighter fluorophores with azetidine

Specific labeling of biomolecules with bright, photostable fluorophores is the keystone of fluorescence microscopy. An expanding method to label cellular components utilizes genetically encoded self-labeling tags, which enable the attachment of chemical fluorophores to specific proteins inside living cells. This strategy combines the genetic specificity of fluorescent proteins with the favorable photophysics of synthetic dyes. […]

Expanding Small-Molecule Diversity for Discovering Novel Probes and Therapeutics

Diversity-oriented synthesis (DOS) is a guiding concept for the synthesis of biologically active small molecules that more effectively sample chemical space. Our efforts have used DOS as an inspiration to develop new chemical methods that yield novel molecular structures.  We are also using DOS in the area of fragment-based ligand discovery (FBLD) toward generating low […]

New Photo-Luminescent Materials Based on Element-Blocks

A structural unit consisting of various groups of elements is called an “element-block.”  The design and synthesis of new element-blocks, polymerization of these blocks, and development of methods of forming higher-order structures and achieving hierarchical interface control in order to yield the desired functions are expected to encourage the creation of new polymeric materials that […]

Targeted and Serendipitous Discovery of New Reactions

Abstract:  In order to approach the ideal synthesis, my research group is focused on reducing the number of steps required to synthesize molecules.  To optimally do so, we are 1) designing new reactions that add significant molecular complexity to the molecules, 2) using function-oriented synthesis to simplify structures without sacrificing the activity of the molecule, […]

Investigating mysteries of water from first principles

Water is a substance of uttermost importance and has many anomalous properties, poorly understood at the molecular level. Since the water molecule is a relatively simple one, there is hope that rst-principles (ab initio) theory can provide deeper insights into such properties. All theoretical investigations of water, from water clusters to condensed phases, require knowledge […]

Integrated Fluidic System for Analysis of Circulating Tumor Cells: Searching for Drug-induced DNA Damage using Nanosensors

Improved therapies that yield more cures and better overall survival for cancer patients are needed. For example, women with breast cancer have a 5-year survival rate of 22% (Stage IV) and 72% (Stage III). Doxorubicin, cisplatin, paclitaxel, and tamoxifen are examples of drugs used for treating breast cancer with selection of therapy typically based on […]

Therapeutic Delivery of Hydrogen Sulfide: Small Molecules, Polymers, and Materials

Despite its reputation as a foul-smelling and toxic pollutant, H2S is a vital biological signaling agent, and it is of interest as a therapeutic for a variety of diseases and conditions. We focus on developing new small molecules, polymers, and supramolecular materials for the delivery of hydrogen sulfide (H2S). The majority of biological studies on […]

Polymers in ionic liquids

Ionic liquids have generated considerable excitement for their varied potential applications and their interesting physical properties. The viability of ionic liquids in materials applications is limited by their lack of mechanical integrity, which may be provided by mixing them with a polymeric material.  Recent experiments on polymers in ionic liquids have unearthed a wealth of […]

Targeting Endocannabinoid Regulating Enzymes to Treat Pain: Preclinical Assessment

The endogenous cannabinoid 2-arachidonoylglyercol (2-AG), the most prevalent endocannabinoid expressed in the CNS, is regulated by the biosynthetic enzymes diacylglycerol lipase (DAGL)-α and –β and the degradative enzyme monoacylglycerol lipase (MAGL). This presentation will provide an overview of studies examining the impact of inhibiting each of these enzymes in a variety of mouse models of […]

Unraveling the Complex Roles for 500+ Human tRNA Genes and the Ubiquitous, Overlooked tRNA Fragments

High throughput RNA sequencing has accelerated discovery of the regulatory roles of many small RNAs, but RNAs containing “hard stop” modifications have largely escaped detection due to interference with reverse transcription during RNA-seq library preparation. I will describe new methods that enable transcriptome-scale mapping of highly modified RNAs, as well as an efficient method to […]

Designing biomaterials for 3D hydrogel microenvironments and neural tissue engineering

Neural regeneration within the central nervous system (CNS) is a critical unmet challenge as brain and spinal cord disorders continue to be the leading cause of disability nationwide. Tissue engineering strategies present an innovative therapeutic approach for the delivery of cells, growth factors, and drugs to the local CNS microenvironment to restore lost function. Engineering […]

Computational Imaging of Complex Functional Motions of Membrane Transporters using Advanced Simulation and Free Energy Techniques

Membrane transporters are specialized molecular devices that use various forms of cellular energy to drive active transport of specific substrates across the membrane. Their fundamental role in diverse key biological processes has placed them among central drug targets, furthering widespread interest in their biophysical and mechanistic studies at a molecular level. Large-scale conformational changes are central to the function of membrane transporters. Description of […]

Reading Chemical “Fine Print”: The Key to Exploiting Nature’s Compositional Complexity

The Enterprise of Drug Discovery from an Academic Perspective: A Personal Odyssey

Monumental achievements in drug development within the pharmaceutical industry worldwide have benefitted humankind with improving our quality of life and providing life-saving medicines over decades of dedicated work. Academic research has also been instrumental in making fundamental contributions at the interface between the chemical, physical and biological sciences, and especially in the training of future […]

On the Merits of Pursuing Stereochemical Errors in Natural Product Synthesis

Medicinal application of many complex natural products is precluded by the impracticality of their chemical synthesis. This lecture will endeavor to detail some recent case studies from our research group directed toward the efficient laboratory preparation of complex bioactive natural products. The bioactivity of a given small molecule is often intimately linked to its stereochemical […]