Rae Corrigan Grove Email & Phone Number

Los Alamos, Nm

Iowa City, Ia

Iowa City, Ia

The accurate representation of solvation effects is essential for computational molecular simulations of both small molecules and larger biomolecules, such as proteins and nucleic acids. Current gold-standard explicit solvent models represent solvation effects well but are too costly for efficient use with larger biomolecular simulations. Continuum model implicit solvents provide a compelling alternative to explicit solvents by eliminating the need to represent individual solvent molecules and steeply reducing the computational cost. My thesis work focuses on the development of implicit solvents for the AMOEBA polarizable forcefield including published small molecule implicit solvents and a biomolecular implicit solvent, which is currently being parameterized. The use of such implicit solvents opens the door for more efficient molecular simulation, which in turn will facilitate molecular design and testing in new and exciting ways.

Iowa City, Ia

Iowa City, Iowa Area

My current work focuses on determining the structure, function, and thermodynamics of RNA molecules using a combination of physics-based and machine learning methods. RNA aptamers are an emerging class of therapeutics and diagnostics, and aptamer design hinges on the ability to correctly determine the 3D structure of these molecules.

Coralville, Ia

Recent studies with CRISPR enzyme mutants have shown that certain mutations can reduce off-target effects without significantly impacting on-target cleavage efficiency. However, the way these mutations act to increase specificity is still largely unknown. Working with members of the IDT bioinformatics team, I implemented computational molecular simulation protocols to identify preserved hydrogen bonding contacts across various mutant and wild-type structures. I was provisionally able to identify contacts of interest that differed across the tested mutants, though further simulation and analysis is still necessary to determine the importance of each of these contact points.

Greater New York City Area

Through the NIH's Cancer Systems Biology Consortium (CSBC), I had the opportunity to participate in a post-baccalaureate fellowship at Columbia University in the Honig lab. I worked alongside scientists in the Center for Cancer Systems Therapeutics (CaST) to functional annotate proteins identified as master regulators of tumor homeostasis. Additionally, I was able to create an interactive visualization of master regulators for SKCM melanoma, which noted the contextualization and localization of these proteins within the cell cycle. This form of visualization was proposed for use in the Cancer Homeostasis Protein Database (CHoPD). Midway through my post-bacc fellowship, I presented a poster at the NIH CSBC junior investigators conference. There, I met with other young scientists as well as cancer researchers from various institutions who were part of the National Cancer Institute (NCI).

College Of Nursing Building

My work in the Gilbertson-White lab is related to Dr. Stephanie Gilbertson-White's stimulated cytokine project; we are investigating genetic markers in the form of pro-inflammatory cytokines to see if they provide any severtiy implications in cancer patient symptom experience.

Iowa City, Ia

My first research project was in collaboration with the Holden Comprehensive Cancer Center (HCCC) and involved protein structural optimization of common cancer genes, specifically the BRAF protein. BRAF is mutated in up to 90% of melanomas, making it of particular interest to the HCCC. Using a novel protein optimization protocol developed by the Schnieders lab, I was able to refine BRAF protein models to < 2 angstrom resolution. These improved models can be used to better understand the binding and actions of the BRAF protein.My second major project as an undergraduate focused on understanding drug structure and small molecule chemical parameterization. I used the Murcko fragmenter algorithm along side PolType chemical parameterization software to determine in-depth chemical parameters for small molecules. My main test system was a BRAF type I inhibitor drug called Vemurafenib. My work on this project was the highlight of my successful Goldwater fellowship application.

I assist the professional staff of the University of Iowa program with orientation of incoming honors students, particularly those who have declared an engineering major.

Doctor Of Philosophy - Phd, Biomedical/Medical Engineering

Bse, Biomedical/Medical Engineering

Activities and Societies: Honors Peer Advising, Tau Beta Pi Engineering Honors Society, Women in Science and Engineering (WISE), Newman.