PhD Candidate

Ilias G. Karvounis

Ilias G. Karvounis
PhD Candidate

Ilias G. Karvounis

Lab of Biomolecular Dynamics and Engineering, Department of Chemical Engineering, University of Patras.

Email

About

My interest in understanding how the world works at the microscopic level led me to study Chemistry at the University of Ioannina, where I developed a strong foundation in physical, theoretical, and computational chemistry. Early in my academic journey, I was particularly drawn to the intersection between physical chemistry and biochemistry, which motivated me to pursue a path that integrates these disciplines through computational approaches. My Master's thesis involved a detailed computational investigation of the thermodynamic, structural, and dynamic properties of thiocyanate ions in mixed solvent environments, providing an ideal framework for developing robust methodologies and gaining hands-on experience in simulation workflows, statistical analysis, and numerical validation.

Currently, as a PhD candidate at the University of Patras, my research focuses on biomolecular systems, specifically RNA-guided endonucleases and their role in genome editing. My work involves designing and performing molecular dynamics simulations, analyzing complex biological datasets, and uncovering the relationships between structure, dynamics, and function. I regularly work with Python-based scientific libraries, including NumPy and SciPy for numerical computations, as well as domain-specific tools such as MDAnalysis and PyEMMA for trajectory analysis and kinetic modeling. I also use machine learning and data analysis approaches, including principal component analysis (PCA) and clustering methods such as k-means and HDBSCAN, to identify meaningful patterns in high-dimensional simulation data.

Alongside my research, I have gained teaching experience as a graduate teaching assistant in multiple laboratory courses, including physical chemistry, organic chemistry, polymers, and physics. I also trained in machine learning force fields at the University of Luxembourg, further expanding my expertise in integrating data-driven approaches with traditional computational chemistry methods. My goal is to leverage computational chemistry, numerical methods, and programming to contribute to meaningful scientific advancements with both academic and real-world impact.

Education

September 2024 – Present

PhD Candidate, Chemical Engineering

Lab of Biomolecular Dynamics and Engineering, Department of Chemical Engineering, University of Patras

PhD Thesis: "RNA-guided endonucleases for gene editing: Dynamics and engineering." Supervisor: Vangelis Daskalakis.

September 2022 – September 2024

Master's Degree in Chemistry, Physical Chemistry & Technology of Materials

University of Ioannina — Grade: 9.85 (Excellent)

MSc Thesis: "Theoretical–computational study of the thermodynamic, structural and dynamic properties, as well as of the solvation mechanisms of thiocyanate anions in mixed N,N-dimethylformamide–water liquid solvents." Supervisor: Ioannis Skarmoutsos.

September 2018 – July 2022

Bachelor's Degree in Chemistry

University of Ioannina — Grade: 8.99 (Excellent; highest grade of the year)

Final year thesis: "Study of structural alterations in molecular systems by means of vibrational and acoustic spectroscopies and theoretical calculations." Supervisor: Angelos Kalampounias. Recipient of scholarships and an award of excellence from the State Scholarship Foundation (IKY), two honourable mentions from the University of Ioannina, and a certificate of pedagogic and teaching competence.

Experience

February 2026 – June 2026

Graduate Teaching Assistant, Physics

University of Patras

Laboratory teaching assistant for the undergraduate module "Physics 2," spring semester 2025–26.

October 2025

Training in Machine Learning Force Fields

University of Luxembourg — Prof. Alexandre Tkatchenko's lab
February 2025 – June 2025

Graduate Teaching Assistant, Polymers Laboratory

University of Patras

Laboratory teaching assistant for the undergraduate module "Polymers Laboratory," spring semester 2024–25.

September 2024 – February 2025

Graduate Teaching Assistant, Organic Chemistry Laboratory

University of Patras

Laboratory teaching assistant for the undergraduate module "Laboratory of Organic Chemistry," fall semester 2024–25.

September 2023 – February 2024

Graduate Teaching Assistant, Physical Chemistry Laboratory

University of Ioannina

Laboratory teaching assistant for the undergraduate module "Laboratory of Physical Chemistry I," fall semester 2023–24.

July 2021 – August 2021

Chemist (Internship)

DODONI S.A.

Chemical and microbiological analyses of milk and dairy products, chemical and organoleptic evaluation of final products, and determination of pathogenic microorganisms.

Skills & Certifications

Molecular Dynamics Simulations Biomolecular Engineering Python Fortran NumPy / SciPy MDAnalysis PyEMMA PCA & Clustering (k-means, HDBSCAN)
Certifications

Career Essentials in Generative AI (Microsoft & LinkedIn)
Data Science and Applied Machine Learning with Python
Science and the 4th Industrial Revolution: A Challenge for Mankind, a Challenge for Us

Languages

English — Proficiency (C2)

Interests

Books, Cinema, Music, Jogging

Publications

REV

Electrostatic gap fields enable inverse design of peptides controlling biomolecular condensates

Ilias G. Karvounis, Vangelis Daskalakis. Under review.

JRN

A dual gating mechanism controls target-strand cleavage in Cas12j: Implications for engineering efficient nickases

Ilias G. Karvounis, Vangelis Daskalakis. Protein Science, September 2026. doi.org/10.1002/pro.70792

JRN

Role of Small Membrane Proteins in the Green Sulfur Bacterial Reaction Center

Alexandros Lyratzakis, Ariadni Konstantopoulou, Evangelia-Vasiliki Fragkaki, Theofani-Iosifina Sousani, Ilias G. Karvounis, Georgios Tsiotis, Vangelis Daskalakis. Physical Chemistry Au, February 2026. doi.org/10.1021/acsphyschemau.5c00142

JRN

Solvation structure and dynamics of the thiocyanate anion in mixed N,N-dimethylformamide–water solvents: A molecular dynamics approach

I. Skarmoutsos, I. G. Karvounis. Journal of Molecular Structure, December 2024 · 2 citations. doi.org/10.1016/j.molstruc.2023.135592

JRN

Vibrational and ultrasonic relaxation spectroscopic study of keto-to-enol tautomerism: The case of acetylacetone

I. G. Karvounis, P. Siafarika, A. G. Kalampounias. ChemPhysChem, April 2023 · 4 citations. doi.org/10.1002/cphc.202400732