Academic & Professional Background

Dr. Karina Kapusta is a computational chemist specializing in the structural and thermodynamic mechanics of biological macromolecules. She earned her B.S. and M.S. degrees in Physical Chemistry from Oles Honchar Dnipro National University in Ukraine before moving to the United States to pursue advanced graduate training, obtaining her Ph.D. in Computational Chemistry in 2018. Her graduate research was conducted under the mentorship of President’s Distinguished Fellow Professor Jerzy Leszczynski. She later joined the faculty at Tougaloo College as an Assistant Professor of Chemistry, where she managed core curriculum instruction spanning General, Organic, Inorganic, and Physical chemistry. Now she works for Jackson State University.

Research Methodologies & Scientific Scope

The Kapusta Lab focuses on in silico computer-aided drug design (CADD) to bypass the traditional, resource-heavy bottlenecks of early-stage wet-lab screening. By deploying high-performance computing clusters, her group simulates molecular interactions at an atomic level. The lab’s primary methodological toolkit includes:

High-Throughput Virtual Screening (HTVS): Evaluating massive molecular libraries to pinpoint high-affinity lead compounds.
Molecular Dynamics (MD) Simulations: Modeling the microsecond-scale structural plasticity and conformational changes of proteins and target receptors.
Quantum Chemical & DFT Calculations: Utilizing Density Functional Theory to map electronic structures, molecular electrostatic potentials (MEP), and predict thermodynamic binding properties.

Primary Research Pillars

Dr. Kapusta’s publication record spans several critical biomedical frontiers:

1. Antiviral Therapeutics (SARS-CoV-2)

Her highly cited work modeling viral proteins has mapped out key binding mechanics within the SARS-CoV-2 Main Protease ($M^{\text{pro}}$) and the mutable Receptor-Binding Domain (RBD) of the spike glycoprotein. Her research identifies natural compound inhibitors capable of maintaining efficacy across multiple viral variants.

2. pH-Selective Cancer Immunotherapy

To mitigate the systemic toxicity of traditional chemotherapy, her lab models immune checkpoint inhibitors (such as the PD-1/PD-L1 pathway) designed to activate exclusively in the acidic microenvironments characteristic of solid tumors (pH 5.5) while remaining inert near healthy tissues (pH 7.4).

3. Fluorescent Biosensors

Collaborating on materials engineering, she utilizes quantum chemical modeling to optimize ultra-bright, near-infrared (NIR) organic dyes. These probes bind tightly to serum albumins, amplifying fluorescent quantum yields for high-sensitivity diagnostic imaging.

Leadership & Community Engagement

Reflecting her active role in the broader scientific community, Dr. Kapusta serves as a Principal Investigator within the NSF-funded Mississippi Nano-bio and ImmunoEngineering Consortium (NIEC). She has chaired the Chemistry and Chemical Engineering division of the Mississippi Academy of Sciences and was elected as the 2025 Chair-Elect for the American Chemical Society (ACS) Mississippi Local Section. Alongside her structural research, she translates her creative design background into designing professional scientific illustrations and journal front-cover graphics.s a Principal Investigator within the NSF-funded Mississippi Nano-bio and ImmunoEngineering Consortium (NIEC). She has chaired the Chemistry and Chemical Engineering division of the Mississippi Academy of Sciences and was elected as the 2025 Chair-Elect for the American Chemical Society (ACS) Mississippi Local Section. Alongside her structural research, she translates her creative design background into designing professional scientific illustrations and journal front-cover graphics.