Alicja Mikołajczyk PhD
Bio
I’m a cheminformatics scientist, focusing on transferring research from traditional laboratories to the virtual space to digitalize the industry. In my work, I integrate machine learning, artificial intelligence, and molecular modeling methods to develop computational approaches and software that support the sustainable design of safe, advanced, and innovative materials, chemicals, and next-generation drugs (Innovative Advanced Materials). This research helps reduce time, costs, and the number of ethically questionable laboratory animal tests.

Employment

Laboratory of Environmental Chemoinformatics, Faculty of Chemistry, University of Gdansk, Poland
Assistant Professor (Adjunct)
2024
–
now

Department of Teaching and Popularization of Science, Faculty of Chemistry, University of Gdansk, Poland
Assistant Professor (Adjunct)
2019
–
2024

Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Poland
Assistant Professor
2017
–
2019

Department of Environmental Technology, Faculty of Chemistry, University of Gdansk, Poland
Postdoctoral research associate
2017
–
2018
Education

PhD Thesis
Faculty of Chemistry, University of Gdansk, Poland
Supervisor:
prof. Tomasz Puzyn

Master of Science
Faculty of Chemistry, University of Wroclaw, Poland
Supervisor:
prof. Tadeusz Lis

Bachelor of Science
Faculty of Chemistry, University of Silesia, Poland
Supervisor:
prof. Marzena Dzida

Bachelor of Science
Faculty of Chemistry, University of Silesia, Poland
Supervisor:
prof. Michał Krompiec
Projects participations

PARC
Researcher
Partnership for the Assessment of Risks from Chemicals
PARC is an EU-wide research and innovation partnership programme to support EU and national chemical risk assessment and risk management bodies with new data, knowledge, methods, networks and skills to address current, emerging and novel chemical safety challenges.
Funding agency:
European Commission
Programme:
Horizon Europe – Health
Grant number:
101057014
Duration time:
05.2022 – 04.2029

NanoCARRIERS
Co-author and Researcher
Towards the integrated “molecular modelling – machine learning (MM-ML)” computational method for supporting the design of brain drug delivery nanocarriers
This Polish-Chinese project aims to develop an innovative in silico methodology that integrates molecular mechanics (MM) with machine learning (ML) to design nanoparticle-based drug delivery systems for the brain. By evaluating over 10,000 nanoparticle structural variations and correlating their physicochemical properties with efficacy in receptor-mediated transcytosis, the approach overcomes the limitations of classic physics-based methods. Leveraging the ML expertise of the Polish partner and the MM experience of the Chinese partner, the project will generate a quantitative model to optimize nanocarrier design for improved safety and efficiency in brain drug delivery.
Funding agency:
Polish National Science Centre
Programme:
SHENG 2
Grant number:
2021/40/Q/ST5/00117
Duration time:
09.2022 – 09.2026

CompSafeNano
Researcher
NanoInformatics Approaches for Safe-by-Design NanoMaterials
CompSafeNano is a convergence science project that truly integrates existing nanoinformatics and nanomaterials governance projects, and bridge gaps in methodologies and approaches as proposed by the EU 2030 Nanoinformatics Roadmap, by fostering mutual learning, innovative collaborations, and a trans-disciplinary and trans-sectoral language and knowledge integration.
Funding agency:
European Commission
Programme:
European Union EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
Grant number:
101008099
Duration time:
09.2021 – 08.2026

Researcher
Design, synthesis and characterization of novel covalent organic framework-based hybrid photocatalyst
The project aims to develop a new class of photocatalysts based on covalent organic frameworks (COFs) modified with quantum dots, enabling efficient hydrogen production and degradation of toxic pollutants using visible light. The research will focus on pore engineering and appropriate functionalization of COFs to broaden light absorption and enhance charge carrier separation. The obtained materials will be comprehensively characterized, allowing for the creation of a quantitative model correlating the structure with the photocatalytic properties.
Funding agency:
Polish National Science Centre
Programme:
OPUS 21
Grant number:
2021/41/B/ST4/04393
Duration time:
02.2022 – 01.2026

NOUVEAU
WP Leader
NOVel Electrode coAtings and interconnect for sUstainable and reusable SOEC
The EU-funded NOUVEAU project will develop advanced solid oxide cells using recyclable, sustainable materials free from lanthanum and PMGs. It focuses on novel electrode materials, interconnects, and solid electrolytes. The contribution includes molecular modeling and computational aspects to ensure efficiency.
Funding agency:
European Commission
Programme:
Horizon Europe – Digital, Industry and Space program
Grant number:
101058784
Duration time:
09.2022 – 08.2025

DIAGONAL
WP Leader
Development and scaled Implementation of sAfe by design tools and Guidelines for multicOmponent aNd hArn nanomateriaLs
Nanotechnology holds vast potential but poses health and environmental risks. The EU-funded DIAGONAL project aims to support industries using advanced nanomaterials (MCNMs) and high aspect ratio nanomaterials (HARNs) by studying hazards, exposure, and lifecycle impacts. Its results will enhance safety and risk management strategies
Funding agency:
European Commission
Programme:
Horizon 2020 – INDUSTRIAL LEADERSHIP – Leadership in enabling and industrial technologies – Advanced materials
Grant number:
953152
Duration time:
05.2021 – 10.2024

NanoSolveIT
Researcher
Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology
NanoSolveIT aspires to introduce a ground-breaking in silico Integrated Approach to Testing and Assessment (IATA) for the environmental health and safety of Nanomaterials (NM), implemented through a decision support system packaged as both a stand-alone open software and via a Cloud platform.
Funding agency:
European Commission
Programme:
Horizon 2020 – INDUSTRIAL LEADERSHIP – Leadership in enabling and industrial technologies – Advanced materials
Grant number:
814572
Duration time:
01.2019 – 08.2023

NanoInformaTIX
Coordinator from UG side
Development and Implementation of a Sustainable Modelling Platform for NanoInformatics
NanoInformaTIX project is developing a multiscale modelling framework integrating numerous databases and models in one to optimise the assessment of exposure and toxicity associated with engineered nanomaterials.
Funding agency:
European Commission
Programme:
Horizon 2020 – research and innovation programme
Grant number:
814426
Duration time:
01.2019 – 02.2023

PATROLS
Researcher
Physiologically Anchored Tools for Realistic nanOmateriaL hazard aSsessment
PATROLS project provide an innovative and effective set of laboratory techniques and computational tools to more reliably predict potential human and environmental hazards resulting from engineered nanomaterial (ENM) exposures. These tools will minimise the necessity of animal testing and will support future categorisation of ENMs in order to support safety frameworks.
Funding agency:
European Commission
Programme:
Horizon 2020 – INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies – Nanotechnologies
Grant number:
760813
Duration time:
01.2018 – 09.2021

Researcher
Mechanism of quantum dots excitation in photocatalytic reaction
The project focuses on developing new photoactive materials based on quantum dots that are more stable, efficient, and activated by visible light, enhancing their application in environmental protection and energy conversion. The research will analyze excitation mechanisms and photochemical reactions to improve the efficiency of pollutant degradation, hydrogen generation, and CO₂ conversion into useful hydrocarbons. Additionally, the use of chemoinformatics and computational modeling will enable advanced nanomaterial design while reducing experimental research costs.
Funding agency:
Polish National Science Centre
Programme:
OPUS 12
Grant number:
2016/23/B/ST8/03336
Duration time:
07.2017 – 07.2020

Co-author and Researcher
RE-TiO2 nanocomposites: design, synthesis and characteristics
The project aims to understand the excitation mechanism of lanthanide-doped TiO₂ and develop a theoretical model linking electronic and surface properties of RE-TiO₂ with photocatalytic activity. By integrating modeling with experimental data, it will establish relationships between band structure, surface properties, and photocatalytic performance. The final model will guide the preparation of samples to validate its predictions, following the “build-by-design” approach.
Funding agency:
Polish National Science Centre
Programme:
SONATA 9
Grant number:
2015/17/D/ST5/01331
Duration time:
02.2016 – 02.2020

Researcher
Influence of ionic structure on interaction with TiO2 particles in hydrothermal synthesis
Funding agency:
Polish National Science Centre
Programme:
SONATA 8
Grant number:
2014/15/D/ST5/02747
Duration time:
10.2015 – 10.2018

Coordinator
Modeling the relationship between structural features of modified TiO2 NPs and their cytotoxicity in vitro via a combination of experimental and computational approach
The project focuses on developing new photoactive materials based on quantum dots that are stable, efficient, and activated by visible light for environmental protection and energy conversion. It aims to enhance pollutant degradation, hydrogen generation, and CO₂ conversion by studying excitation mechanisms and photochemical reactions. Additionally, computational modeling and chemoinformatics will aid in designing advanced nanomaterials while reducing experimental costs.
Funding agency:
Polish National Science Centre
Programme:
PRELUDIUM 10
Grant number:
2015/19/N/NZ7/01593
Duration time:
09.2016 – 09.2018

NanoPUZZLES
Researcher
Modelling properties, interactions, toxicity and environmental behaviour of engineered nanoparticles
NanoPuzzles project aim is to create new computational methods for comprehensive modelling the relationships between the structure, properties, molecular interactions and toxicity of engineered nanoparticles. The methods will be based on the Quantitative Structure - Activity Relationship approach, chemical category formation and read-across techniques.
Funding agency:
European Commission
Programme:
7th framework programme – Specific Programme "Cooperation": Nanosciences, Nanotechnologies, Materials and new Production Technologies
Grant number:
309837
Duration time:
01.2013 – 12.2015

NanoBRIDGES
Researcher
Building bridges between specialists on computational and empirical risk assessment of engineered nanomaterials
The project is aimed at creating a worldwide network of research partnerships, including various types of research organizations from EU and third countries, with different profiles (computational and empirical risk assessors), focused on the development of new tools for computational risk assessment of engineered nanoparticles (NPs).




