Name: Aditya Kale

Host Organisation: Centre for Research and Technology (CERTH), Hellas

Project Title: A computational approach to optimal design of drug delivery systems (DDS)

Supervisor: Dr. Alexandros Alexopoulos

Duration: Oct. 2021 – Aug. 2023

Objectives of the Project:

The overall goal of this project is the development of a computational methodology for the rational and quantitative selection of materials and drug delivery systems in order to enhance the nose-to-brain delivery of therapeutic agents.

The specific goals are:

  1. Elucidation of the different mechanisms and phenomena related to intranasal drug administration;
  2. Rational and quantitative selection of materials for enhanced nose-to-brain delivery of therapeutic agents via the development of a computational methodology;
  3. Optimal design of a novel formulation-application and drug delivery technology for the intranasal administration of selected APIs to the brain via the olfactory cleft by combining quantitative mathematical models with in-vitro, ex-vivo and in-vivo experimental results.


  • CP
    • Task: Crosslinking kinetic experiments and rheological study
    • Advisor: Dr. Martin Pravda
    • Duration: 2 months
  • Fraunhofer
    • Task: Drug release experiments, bioadhesion and transport studies
    • Advisor: Dr. Carmen Gruber-Traub
    • Duration: 2 months
  • HBC
    • Task: Ex-vivo and in-vivo nose to brain drug transport studies
    • Advisor: Prof. Katharina Zimmermann
    • Duration: 2 months

Short Biography:

Aditya Kale, born and raised in India, completed his undergraduate thesis on the topic “Synthesis and characterisation of polymers for removal of p-chlorophenol from water” at Maharashtra Academy of Engineering (Pune) in 2019. In this project he synthesised Glycidyl Methacrylate-co-divenyl Benzene (GD) polymer with 3 different molecular weights and compared the adsorption of p-chlorophenol on these polymers using UV spectrophotometer.

Having learnt experimental techniques, he wanted to learn some computational chemistry, hence he completed his masters thesis “Accurate prediction of diffusivity of gases in liquids” using molecular dynamic simulations at University of Manchester, UK. He used GROMACS software to simulate a system of CO2 in different Hydrocarbons using different force feilds like L-OPLS, OPLS-AA, TRaPPE.

Now he is a PhD student, enrolled at Aristotle University of Thessaloniki, carrying out his research at CERTH. His project focuses on using Molecular simulations to better understand the transport of therapeutic drugs in the biological system of interest.

Aditya has been interested in Natural Sciences ever since his high school. He understood and built his skills in mathematics and wants to implement them in practical applications. In his spare time, Adi likes to paint, play cricket, snooker and cook.