Wenhao Sun

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We are interested in resolving outstanding fundamental scientific problems that impede the computational materials design process. Our group uses high-throughput density functional theory, applied thermodynamics, and materials informatics to deepen our fundamental understanding of synthesis-structure-property relationships, while exploring new chemical spaces for functional technological materials. These research interests are driven by the practical goal of the U.S. Materials Genome Initiative to accelerate materials discovery, but whose resolution requires basic fundamental research in synthesis science, inorganic chemistry, and materials thermodynamics.

Yulia Sevryugina

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Study of Pandemic Publishing: How Scholarly Literature is Affected by COVID-19 Pandemic
This project addresses the quality of recently published COVID-19 publications. With the COVID-19 pandemic, researchers publish a lot their research as preprints. And while preprints are an important development in scholarly publishing, they are works in progress that need further refinement to become a more rigorous final product. Scholarly publishers are also taking initiatives to accelerate publication process, for example, by asking reviewers to curtail requests for additional experiments upon revisions. Sacrificing rigor for haste inevitably increases the likelihood of article correction and retraction, leading to spread of false information within supposedly trustworthy sources that have a peer-reviewing process in place to ensure proper verification. I study the quality of COVID-19 related scholarly works by using CADRE’s datasets to identify signs of incoherency, irreproducibility, and haste.

9.9.2020 MIDAS Faculty Research Pitch Video.

Ronald Gary Larson

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Larson’s research has been in the area of “Complex Fluids,” which include polymers, colloids, surfactant-containing fluids, liquid crystals, and biological macromolecules such as DNA, proteins, and lipid membranes. He has also contributed extensively to fluid mechanics, including microfluidics, and transport modeling. He has also has carried out research over the past 16 years in the area of molecular simulations for biomedical applications. The work has involved determining the structure and dynamics of lipid membranes, trans-membrane peptides, anti-microbial peptides, the conformation and functioning of ion channels, interactions of excipients with drugs for drug delivery, interactions of peptides with proteins including MHC molecules, resulting in more than 50 publications in these areas, and in the training of several Ph.D. students and postdocs. Many of these studies involve heavy use of computer simulations and methods of statistical analysis of simulations, including umbrella sampling, forward flux sampling, and metadynamics, which involve statistical weighting of results. He also has been engaged in analysis of percolation processes on lattices, including application to disease propagation.

Alpha helical peptide bridging lipid bilayer in molecular dynamics simulations of “hydrophobic mismatch.”

Robert Ziff

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I study the percolation model, which is the model for long-range connectivity formation in systems that include polymerization, flow in porous media, cell-phone signals, and the spread of diseases. I study this on random graphs and other networks, and on regular lattices in various dimensions, using computer simulation and analysis. We have also worked on developing new algorithms. I am currently applying these methods to studying the COVID-19 pandemic, which also requires comparison with some of the vast amount of data that is available from every part of the world.

 

Rudy J. Richardson

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Applications of computational tools for molecular modeling (Discovery Studio, ICM-Pro, MOE, and YASARA) and data science (ADMET Predictor, KNIME, Origin Pro, Prism, Python, and R) to computational toxicology, drug discovery, homology modeling, molecular dynamics, and protein structure/function prediction. Current special interests include therapeutics for neurodegenerative disorders (Alzheimer’s, Parkinson’s, and motor neuron diseases) and infectious diseases (COVID-19).

3D alignment of acetylcholinesterase (AChE) from mouse (magenta) and electric eel (gray) showing the amino acid residues of the catalytic triad.

Dominika Zgid

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Our work is interdisciplinary in nature and we connect three fields, chemistry, physics and materials science. Our goal is to develop theoretical tools that give access to directly experimentally relevant quantities. We develop and apply codes that describe two types of electronic motion (i) weakly correlated electrons originating from the delocalized “wave-like” s- and p-orbitals responsible for many electron correlation effects in molecules and solids that do not contain transition metal atoms (ii) strongly correlated electrons residing in the d- and f-orbitals that remain localized and behave “particle-like” responsible for many very interesting effects in the molecules containing d- and f-electrons (transition metal nano-particles used in catalysis, nano-devices with Kondo resonances and molecules of biological significance – active centers of metalloproteins). The mutual coupling of these two types of electronic motion is challenging to describe and currently only a few theories can properly account for both types of electronic correlation effects simultaneously.

Available research projects in the group involve (1) working on a new theory that is able to treat weakly and strongly correlated electrons in molecules with multiple transition metal centers with applications to molecular magnets and active centers of enzymes (2) developing a theory for weakly correlated electrons that is able to produce reliable values of band gaps in semiconductors and heterostructures used in solar cells industry (3) applying the QM/QM embedding theories developed in our group to catalysis on transition metal-oxide surfaces and (4) applying the embedding formalism to molecular conductance problems in order to include correlation effects.

Ginger Shultz

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The Shultz group uses data science methods in two primary ways 1) to investigate student placement in introductory chemistry courses and 2) to analyze student texts to provide instructors actionable intelligence about student learning. Using regression discontinuity we investigated the impact of taking general chemistry prior to organic chemistry on student performance and persistence in later chemistry courses and found that students who took general chemistry first benefitted by 1/4 of a letter grade but were no more likely to persist. A continued investigation using survey and interview methods indicated that this was related to academic skills rather than content preparation. Through the MWrite project we have collected a large corpus of student texts and are developing automated text analysis methods to glean information about student learning across disciplines, with specific focus on scientific reasoning.

Network representation of writing moves made by students in argumentative writing with relevant transition probabilities. The size of the node represents the relative frequency of operation use and the edge labels represent the transition probability with key transitions highlighted in orange.

Tim Cernak

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Tim Cernak, PhD, is Assistant Professor of Medicinal Chemistry with secondary appointments in Chemistry and the Chemical Biology Program at the University of Michigan, Ann Arbor.

The functional and biological properties of a small molecule are encoded within its structure so synthetic strategies that access diverse structures are paramount to the invention of novel functional molecules such as biological probes, materials or pharmaceuticals. The Cernak Lab studies the interface of chemical synthesis and computer science to understand the relationship of structure, properties and reactions. We aim to use algorithms, robotics and big data to invent new chemical reactions, synthetic routes to natural products, and small molecule probes to answer questions in basic biology. Researchers in the group learn high-throughput chemical and biochemical experimentation, basic coding, and modern synthetic techniques. By studying the relationship of chemical synthesis to functional properties, we pursue the opportunity to positively impact human health.

Heather B. Mayes

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Heather B. Mayes, PhD, is Assistant Professor of Chemical Engineering in the College of Engineering at The University of Michigan, Ann Arbor.

The Team Mayes and Blue focuses on discovering fundamental structure-function relationships that govern how proteins and sugars interact in applications from renewable materials to human health. We use atomistic simulation (molecular mechanics and quantum mechanics) to determine the fundamental, microscopic interactions that determine macroscopically observable phenomena. The resulting mechanistic understanding is harnessed to engineer more efficient proteins to meet biotechnology needs, whether to break down biomass to create feedstock for renewable fuels and chemicals, or create prebiotic carbohydrates.

Molecular simulations allow us to discover fundamental mechanistic processes, such as the overall energies associated with carbohydrate procession into an enzyme (A), and the individual structural components governing the mechanism, such as electrostatic interactions as a function of position (B). These simulations create rich data sets from which we can determine these structure-function relationships and use them to make predictions of how mutations to proteins can change function, thus enabling rational enzyme design.

 

Bryan R. Goldsmith

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Bryan R. Goldsmith, PhD, is Assistant Professor in the department of Chemical Engineering within the College of Engineering at the University of Michigan, Ann Arbor.

Prof. Goldsmith’s research group utilizes first-principles modeling (e.g., density-functional theory and wave function based methods), molecular simulation, and data analytics tools (e.g., compressed sensing, kernel ridge regression, and subgroup discovery) to extract insights of catalysts and materials for sustainable chemical and energy production and to help create a platform for their design. For example, the group has exploited subgroup discovery as a data-mining approach to help find interpretable local patterns, correlations, and descriptors of a target property in materials-science data.  They also have been using compressed sensing techniques to find physically meaningful models that predict the properties of perovskite (ABX3) compounds.

Prof. Goldsmith’s areas of research encompass energy research, materials science, nanotechnology, physics, and catalysis.

A computational prediction for a group of gold nanoclusters (global model) could miss patterns unique to nonplaner clusters (subgroup 1) or planar clusters (subgroup 2).

A computational prediction for a group of gold nanoclusters (global model) could miss patterns unique to nonplaner clusters (subgroup 1) or planar clusters (subgroup 2).