How Can We Computationally Characterize the Properties of and Compare/Contrast a Ruthenium Complex with H, Cl, Br, and I Substituted Ligands?

 

Class: CHEM 0500 – Inorganic Chemistry

Instructor(s): Dr. Eric Victor

Student(s): Vivian Dong (Biochemistry & Molecular Biology, ’21), Charles Bui, Eashan Das, Javier Syquia

Description: 

We wanted to computationally characterize the electronic and molecular properties of different halide-substituted ligands.

Does Water Content in Soil Have a Significant Effect on Bacterial Diversity or the Presence of Antibiotic Producing Bacteria?

Class: BIOL 0940G – Antibiotic Drug Discovery: Identifying Novel Soil Microbes to Combat Antibiotic Resistance

Instructor(s): Dr. Toni-Marie Achilli  

Student(s): Jack Nisimblat (Health and Human Bio ’22), Adam Fuller, Jack Sloane, Josh Reitz, Ryan Bain

“The CURE class setup influenced me to be more critical of scientific papers, spending time in class to present and critique scientific literature.”

-Jack Nisimblat

Description: 

Our group hoped to determine the effects of soil water content on bacterial diversity, as well as the presence of antibiotic producing bacteria. We were not able to determine the effects of water content on the presence of antibiotic producing bacteria, as our experiments were cute short due to the pandemic. Overall the CURE program has given us the opportunity to learn more about what goes on in a research environment and has given me personally a greater confidence with laboratory techniques and procedures.

Growth Regulating Factors (GFRs) Functions

Class: BIOL 0440 – Inquiry in Plant Biology: Analysis of Plant Growth, Reproduction and Adaptive Responses

Instructor(s): Dr. Alison DeLong, Dr. Mark A Johnson

Student(s): Galen Tiong (Biology ScB ’20), Henry Dawson, Nicholas Moreno, Leane Pajot

Description: 

Growth regulating factors (GRFs) are known to regulate leaf size in plants in general, but little is known how different GRFs work in tandem with one another. Using bioinformatic tools, we analyze RNAseq data collected from different GRF mutants and examine which genes are differentially expressed (DEGs) as well as the overlap in regulation of gene expression among different mutants. We found a sizable DEG overlap between GRF mutants suggesting that GRF1 and GRF3 regulate expression in the same direction, whereas GRF2 might work as a negative regulator of GRF1. Our analyses also highlighted several genes of interest (e.g. PEPC1, GASA14) that could be direct targets of growth regulation and potential leads for future research into GRF function.

Differential Gene Expression of Stressed and Unstressed Cultivars of Solanum lycopersicum

Class: BIOL 0440 – Inquiry in Plant Biology: Analysis of Plant Growth, Reproduction and Adaptive Responses

Instructor(s): Dr. Alison DeLong, Dr. Mark A Johnson

Student(s): Thomas Murphy, Paige Lind, Ryan Chaffee

Affiliated Faculty and Collaborators: Ann Loraine (UNC-Charlotte), Kelly Pan, Sorel Ouonkap Yimga

“We learned that genes could themselves be different while doing the same thing, and example of convergent evolution.”

-Student 

Description: 

What do the patterns of differential gene expression between heat unstressed and stressed conditions for thermosensitive and thermotolerant cultivars of Solanum lycopersicum reveal about their heat stress responses? Using R code developed by thermotolerance Ann Loraine and with help from other collaborator, a list was generated of genes demonstrating significant differential expression between the control and heat stress groups for each cultivar. There is a high degree of overlap between the Malintka and Tamaulipas cultivars and less overlap for the Nagcarlang group with either of the other thermotolerant cultivars. Transport regulation, protein refolding, and potentially transcription are aspects of Nagcarlang’s unique response to heat stress. “Unique” in this context does not necessarily refer to the molecular mechanisms as being chemically dissimilar, but rather, that the expressed loci employed to produce these responses are different from Malintka and Tamaulipas.

Formation of Ru Metal Complexes From (-)-1,2-Bis{(s)-4-isopropyl-4,5-dihydro-oxazol-2-yl]benzene ligand varieties: A Computational Approach

Class: CHEM 0500 – Inorganic Chemistry 

Instructor(s): Dr. Eric Victor

Student(s): Keerthi Sreenivasan (Chemistry ’21), Sophia Zheng, Laura Perlmutter, Allison Lin, Veronica Gordon

“This poster includes generated data calculations and analysis of the notable properties of the ligands as they change after bonding to the Ru metal center.”

Keerthi Sreenivasan

Description: 

Based on an existing protocol for synthesizing 2,6-bis[(S)-isopropyl-4,5-dihydro-oxazol-2-yl]- thiobenzene by Peer et. al, we tested a novel microwave synthesis protocol aimed at shortening the 3-5 day synthesis time. After two rounds of testing microwave synthesis, characterization of the product using GC-MS was inconclusive, and future refinement of the microwave synthesis protocol is necessary. Due to the transition to remote work, we then moved to computational work on the ligand and two modified versions. Calculations were performed to determine structural parameters of the ligands, simulations of spectroscopy and orbital images. A second round of calculations was done while binding the ligands in a tridentate fashion to a ruthenium metal complex. Reactive nitrogen oxide species have been shown to play a significant role in biological processes, and various metal complexes show reactivity with SNO and SSNO anions. In this CURE project, we were able to learn how to perform novel synthetic methods for a ruthenium complex using published ligands and characterize them using computational software.

Remote-Learning Ruthenium (II) Complexes

 

Class: CHEM 0500 – Inorganic Chemistry 

Instructor(s): Dr. Eric Victor 

Student(s): Jon Mallen (Biophysics Sc.B. ’22), Yolanda Candler, Myung Joo Lee, Nicholas Moreno, Vivian Yuen

”My opinion about research at Brown has only been improved. Learning about bacteriophages in my first year and discovering my own, and now taking part in the Inorganic Chemistry CURE last semester, has confirmed my affinity for laboratory research, and also allowed me to better pinpoint my interests, skills, and weaknesses.”

John Mallen

Description: 

We computationally developed, optimized, and extracted energetic and physical parameters for the structures of eight novel benzothiazole alkimazole ruthenium (II) complexes through the Avogadro and ORCA software packages. Four complexes employed a benzothiazole methimazole ligand that was bound to the ruthenium (II) with either syn or anti sulfur-sulfur coordination in either the fac or mer geometry, and the other four employed a benzothiazole isopropimazole with the same syn/anti and fac/mer variation as its methimazole counterpart. There is no clear preference for coordination site and geometry among the different methimazole and isopropimazole in each of their four comparitive structures. However, the small difference in alkyl side-chain between the methimazole and isopropimazole has a significant effect on the resulting energetics of the involved complexes, with the isopropimazole variants uniformly more lower in energy than the methimazole complexes. This is evidence of greater trends in the complexation of ruthenium (II) with benzothiazole alkimazole ligands and is thus a part of the empirical data that will contribute to the future design of chemical routes employing this class of molecules.

Microwave Synthesis: An (Unsuccessful) Novel Attempt

Project 6
The attached infographic summarizes the key findings of our team’s research.

Class: CHEM 0500 Inorganic Chemistry

Instructor(s): Dr. Eric Victor

Student(s): Sharon Lee (Chemistry ‘20), Stephanie Adaniya, Zachary Burger, Arvind Veluvali

Description: 

A comprehensive two-part analysis of a ligand (“reindeer”)  binding to an octahedral ruthenium (II) complex (RuIIL2) revealed how properties such as bond length and angle, IR spectra, 1H NMR, UV-Vis spectra, and molecular orbitals change as the R-group of the reindeer is substituted with ethyl, t-butyl, cyclohexane, and benzene functional groups. Notable findings include the following: Ru complexes with larger ligand molecular weight and size had the highest HOMO-LUMO gap and were therefore the most stable; bond length, angle, and overall geometry were largely determined by R-group steric hindrance; and there was a strong correlation between the physical properties of free ligand and bound ligand. The incorporation of CURE into the class curriculum has made research more accessible and less intimidating.

Antibiotic Efficacy of Compost vs. ‘Typical’ Soil


Class: BIOL 0940G Antibiotic Drug Discovery: Identifying Novel Soil Microbes to Combat Antibiotic Resistance

Instructor(s): Dr. Toni-Marie Achilli

Student(s): Daniel Alber, Jordy Vergara, Hikaru Hayashi, Karina Wang

“The CURE class setup influenced me to be more critical of scientific papers, spending time in class to present and critique scientific literature.”

-Jacob Zimmerman

Description: 

The aim of the course was to examine unique soil environments for bacteria expressing antibiotic properties. With widespread antibiotic resistance and a lack of research in the pharmaceutical industry this course offered the excitement of potentially finding the next life-saving antibiotic drug! Working in groups, we were able to design research protocols and gain experience with a range of microbiology lab techniques. We explored the potential of compost bacteria to produce antibiotic substances. We hypothesized that compost biodiversity would lead to superior antibiotic properties. 

Our project investigated if compost bacteria would express increased antibiotic properties compared to outdoor soil due to compost previously interacting with human beings, which could lead to some results that could pertain to human antibiotics. While our project was halted in the laboratory due to the COVID-19 pandemic, we got our preliminary results that the compost had superior biodiversity, as well as being the compost bacteria being the only ones able to be identified through PCR. 

The CURE class setup allowed us to learn and perform many new laboratory techniques, as well as work together in a group, which can help us in future experiences in research and careers. I heard about CURE through the Courses@Brown website and looked into it further after finding out it would be an opportunity to engage in research while in a class setting. After taking this CURE course, I feel more excited and able to look for and engage in research on campus and not be as intimidated as I was. It also helped me build strong connections with both other students and faculty, which is a truly valuable experience while at Brown.

Symbiosis of microbes and vegetation: A comparative study on greenhouse soil microbes

Class: BIOL 0940G Antibiotic Drug Discovery: Identifying Novel Soil Microbes to Combat Antibiotic Resistance

Instructor(s): Dr. Toni-Marie Achilli

Student(s): Madeline Hughes (APMA-Bio ‘22), Janice Lee, Carmen Fahlen, Jenny Lee (Health and Human Bio & Contemplative Studies ‘21)

“The CURE class setup allowed us to experiment and carry out our investigation close to the path of a true scientist. With the evacuation, we continued to learn, research, and analyze our data critically with online resources and previous literature. CURE has definitely made research more accessible.”

Jenny Lee

“This class allowed students to get a feel for independent research and research presentations. It was nice to have a class where we were not focused on test taking and instead were focused on gaining valuable lab skills. I found out about CURE through Course at Brown Website.”

Madeleine Hughes

Description: 

Our project addressed the growing problem of antibiotic resistance, and the use of soil microbes to find new classes of antibiotics. We wanted to observe the influence of vegetation on the diversity and number of antibiotic producing microbes in the soil. We found that under controlled greenhouse conditions, there was similar biodiversity in both crop (vegetative) and fallow beds, greater antibiotic activity among microbes from vegetation beds, and morphological data suggest our microbes are under five key genera. For the CURE online exhibit, we created a Kidz Project Starter brochure with step by step instructions on how to further investigate and explore our question.