Chemistry Events

Upcoming Events

Kevin Cole, Ph.D., Junliang Hao, Ph.D.

Kevin Cole, Ph.D.
Senior Research Scientist
Eli Lilly and Company

Junliang Hao, Ph.D.
Research Adviser, Discovery Chemistry
Eli Lilly and Company

Host: Nicholas Race

Discovery and development of mevidalen, a first-in-class positive allosteric modulator of the dopamine D1 receptor

Kevin Cole, Ph.D.
Kevin Cole, Ph.D.

Kevin Cole was born in St. Paul, MN, and received his Bachelor of Science in chemistry from the University of Minnesota in 1999. He stayed at Minnesota for graduate studies, earning a doctorate in 2005, working with Professor Richard Hsung developing novel methodologies to apply to natural product total synthesis. He then moved to The Scripps Research Institute in San Diego to work with Professor K.C. Nicolaou investigating complex natural product synthesis.  In 2007, Cole joined the process development group at Eli Lilly in Indianapolis, IN.  As a principal research scientist, Cole has primarily worked to develop new production routes for early–mid phase clinical assets and has utilized continuous processing to support the supply for a number of clinical assets. 

Junliang Hao
Junliang Hao, Ph.D.

Junliang Hao received his doctorate from University of Minnesota in 2002, and did his post-doctoral researches at The Scripps Research Institute and Harvard University. He started at Eli Lilly at Indianapolis in 2006, and has worked primarily on small molecule drug discovery. More recently, he has worked on RNA therapeutics. He currently holds the title of Research Adviser, and his research has contributed to several clinical candidates that have reached phase two clinical studies, one of which is the first-in-class D1PAM he will share in this seminar.

4th-Year Graduate Research Seminar Series: Session 1

Session I abstract
Zoom

Claire E. Dingwell at 9:30 a.m.
Adviser: Professor Marc Hillmyer
Processable and Photocurable Epoxy-functional Polyolefin Prepolymers from Ring-Opening Metathesis Polymerization

Brendan J. Graziano at 10 a.m.
Adviser: Professor Connie Lu
Organometallic Reactivity of Nickel Complexes Bearing PAlP Pincer-Type Ligands

Rishad J. Dalal at 10:30 a.m.
Adviser: Professor Theresa Reineke
Cationic Bottlebrush Polymers for Nucleic Acid Delivery

4th-Year Graduate Research Seminar Series: Session 2

Session 2 abstract
Zoom

Mengyuan Jin at 9:30 a.m.
Adviser: Professor Thomas Hoye
Untethered/Intermolecular” Hexadehydro-Diels–Alder (HDDA) Reaction of Alkynyl Borane Esters Mediated by Lewis-Pair Interactio

Stephanie R. Liffland at 10 a.m.
Adviser: Professor Marc Hillmyer
Mechanical Properties of Linear and Star Block Aliphatic Polyester Thermoplastic Elastomers

Ethan A. Gormong at 10:30 a.m.
Advisers: Professor Theresa M. Reineke & Professor Thomas R. Hoye
Adapting the Glaser-Hay Coupling toward Sugar-derived Poly(propargyl ether diynes)

Professor Sapna Sarupria

Professor Sapna Sarupria
Department of Chemical & Biomolecular Engineering
Clemson University
Host: Professor Ilja Siepmann
Abstract

Nano-diving into the clouds: Uncovering molecular mechanisms of heterogeneous ice nucleation

The presence of particles such as dust and pollen affect cloud microphysics significantly through their effect on the state of water. These particles can hinder or accelerate the liquid-to-solid transition of water, and also affect the ice polymorph formed in the clouds. This indirectly cloud reflectivity, cloud lifetime, and precipitation rates. While a predominant phenomenon, the understanding of the surface factors that affect ice nucleation is minimal. In our research, we use molecular simulations to illuminate the pathways through which surface properties influence ice nucleation. Experiments cannot probe the length and time scales relevant to nucleation. While molecular simulations, in principle, can probe the length and time scales of nucleation, in practice nucleation is challenging to sample. Nucleation is often associated with large free energy barriers and thus, is difficult to sample in straightforward simulations. Advanced sampling techniques and other creative approaches are needed. In this talk, I will discuss the insights we have obtained on heterogeneous ice nucleation through studies of three surfaces – silver iodide, kaolinite and mica. I will also highlight the synergistic combination of experiments and simulations in understanding heterogeneous ice nucleation. I will introduce a recently developed method in our group that facilitates computational studies of heterogeneous nucleation. I will conclude by providing a perspective on the broader implications of our studies on interfacial phenomena and surface design.

Professor Sarupria's research uncovering molecular mechanisms of heterogeneous ice nucleation

Professor Sarupria

Sapna Sarupria is an associate professor in Chemical and Biomolecular Engineering at Clemson University. She received her Master's degree from Texas A & M University where her thesis focused on thermodynamic modeling of clathrate hydrates of gas mixtures formed in the presence of electrolyte solutions. She obtained her doctorate from Rensselaer Polytechnic Institute, where she studied pressure effects on water-mediated interactions and proteins. She was a postdoctoral researcher in Princeton University and studied hydrate and ice nucleation using advanced path sampling techniques. She received the NSF CAREER award, ACS COMP Outstanding Junior Faculty Award and Clemson’s Board of Trustees Award of Excellence. She is an active member of Women in Chemical Engineering (WIC) and Computational and Molecular Science and Engineering Forum (CoMSEF) in AIChE.

Research

Professor Sarupria's research focuses on surface-driven phenomena. Current projects include heterogeneous ice nucleation, protein adsorption on surfaces and fouling on water purification membranes. The central theme in Sarupria group involves developing cutting-edge sampling techniques in molecular simulations and applying them in understand long standing problems in condensed matter. We recently developed novel transition path sampling methods and software to enable their large-scale implementation in HPC infrastructure. These methods will be used to study ice nucleation, and reactions in condensed phases including enzymatic reactions. 

4th-Year Graduate Research Seminar Series: Session 3

Session 3 abstract
Zoom

Michael Dorante at 9:30 a.m.
Adviser: Professor Connie Lu
Catalytic N2 to NH3 conversion by a tin-supported Iron complex

Yukun Cheng at 10 a.m.
Adviser: Professor Ian Tonks
Synthesis of Pentasubstituted 2-Aryl Pyrroles from Boryl and Stannyl Alkynes via One-Pot Sequential Ti-Catalyzed [2+2+1] Pyrrole Synthesis/Cross Coupling Reaction

Chase S. Abelson at 10:30 a.m.
Adviser: Professor Lawrence Que Jr.
A Highly Reactive High-Valent Iron-Oxo Oxidant Generated upon the Addition of Strong Acids to a FeIII-OOH Complex

4th-Year Graduate Research Seminar Series: Session 4

Session 4 abstract
Zoom

Casey Carpenter at 9:30 a.m.
Adviser: Professor Christopher Douglas
Studies Towards [24]Azacyclacene

Steven Prinslow at 10 a.m.
Adviser: Professor Connie C. Lu
Exploring Alkane Oxidation at Isolated Fe(II) Sites in the Metal-Organic Framework PCN-250s

Daniel Blechschmidt at 10:30 a.m.
Adviser: Professor Steven Kass
Earth-Abundant Metal Incorporation into Charge-Enhanced Brønsted Acid Catalysis

Varinia Bernales, Ph.D.

Varinia Bernales, Ph.D.
Senior Chemist, Research & Development
Dow Chemical Company
Host: Professor Ilja Siepmann

Abstract

Insights from quantum chemistry  toward a sustainable future

In this talk, I will cover the catalytic activity of transition metals supported on different scaffolds in the context of multireference wavefunction theory and density functional theory. Specifically, I will focus on earth-abundant metals that have the potential to provide more affordable and sustainable alternatives to current technologies. First, I will present a series of bimetallic complexes with promising catalytic activity for nitrogen fixation. Their peculiarity lies in a unique interplay between the two metals and the ligand hemilability. In the second part, I will discuss transition-metal atoms supported on metal–organic frameworks nodes with promising catalytic activity for alkane/alkene conversion into valuable chemicals. These are great examples where quantum chemical calculations provide fundamental understanding of the electronic structure and catalytic behavior of supported metals. Computational results demonstrate that the catalytic activity of these species is influenced by the direct coordination sphere of the active site. These insights can guide future theoretical and experimental catalyst design.

Varinia Bernales image illustrating quantum chemistry

References:

  • V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, L. Gagliardi. Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis. ACS Cent. Sci., 2018, 4, 5–19.
  • Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A. E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, O. K. Farha. Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature. ACS Cent. Sci., 2017, 3, 31–38.
  • V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, J. T. Hupp, O. K. Farha, C. J. Cramer, L. Gagliardi. Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization. J. Phys. Chem. C, 2016, 120, 23576–23583.
  • R. B. Siedschlag, V. Bernales, K. D. Vogiatzis, N. Planas, L. J. Clouston, E. Bill, L. Gagliardi, and C. C. Lu. Catalytic Silylation of Dinitrogen with a Dicobalt Complex. J. Am. Chem. Soc., 2015, 137, 4638–4641.

Varinia Bernales

Varinia Bernales, Ph.D., received her bachelor’s degree and doctorate in chemistry from the University of Chile. Her thesis involved the experimental and theoretical study of solvation effects in ionic liquids, including the generation of a solvation database to validate implicit and explicit solvation models. 

She performed her postdoctoral studies at the University of Minnesota under the supervision of Professor Laura Gagliardi. There, she participated in a variety of energy-related projects involving actinide materials, small molecule activation by transition metal-based homogeneous and heterogeneous systems, and development of multireference and quantum chemical methods. In 2017, she received the Wiley Computers in Chemistry Outstanding Postdoc Award.

In 2018, she joined The Dow Chemical Company as a Senior Chemist, where she continues her career as a quantum chemist in the Chemical Science group within Core Research & Development. Since 2012, she has authored 30 peer-reviewed publications and filed two patent applications, currently under provisional status.

4th-Year Graduate Research Seminar Series: Session 5

Session 5 abstract
Zoom

Ryan Hunt at 9:30 a.m.
Adviser: Professor Michael Bowser
Monitoring the Effects of Artificial Sweeteners on Adipocyte Metabolism Using Online, High-Speed Microdialysis-Capillary Electrophoresis

Prakriti Kalra at 10 a.m.
Adviser: Professor William C.K. Pomerantz
PrOF NMR Analysis of BRD4 and BRDT Tandem N-terminal Domains

Taysir Bader at 10:30 a.m.
Adviser: Professor Mark Distefano
Peptide Based Probes for Studying The Proteas Ste24, a Key Enzyme Involved in Human Disease

Professor Sharon Neufeldt

Professor Sharon Neufeldt
Department of Chemistry & Biochemistry
Montana State University
Host: Professor Joseph Topczewski

The Neufeldt Lab studies transition metal-catalyzed reactions of organic compounds. In particular, we explore strategies for using catalysts to induce molecules to react in novel ways. This research includes catalyst design to invert the conventional selectivity of cross coupling reactions, to functionalize hydrocarbons, or to enable other novel transformations. We especially value mechanistic understanding, and we use both experimental and computational (DFT) tools to gather insight into the origin of novel selectivity and reactivity in our catalytic systems.

4th-Year Graduate Research Seminar Series: Session 6

Session 6 Abstract
Zoom

Huda Zahid at 9:30 a.m.
Adviser: Professor William Pomerantz
Development of Small-Molecule Inhibitors of the Bromodomain of Epigenetic Protein BPTFn

Andrey Joaqui at 10 a.m.
Adviser: Professor Valérie C. Pierre
Metallo-DNA Origami

Katherine Jones at 10:30 a.m.
Adviser: Professor Daniel Harki
Discovery of APOBEC3 Ligands by High-Throughput Screening