Main Activity

A brief presentation of the company:

The start-up company called “Ab Initio Research Services” was founded specifically for the 1.2.1 POC program (National Strategy for Research and Development) in Romania. It is a SRL (LTD), type-D (D for debutant) company and the first funded project is called: “Creating new software  tools for the design of novel, advanced, nano-materials, and pharmaceutically active materials and for their pharmacological and toxicological assessment“.   

The company is owned by two scientists (both chemists), the project director Dr. Zoltan Antal and Dr. Zsuzsanna Jenei with a co-ownership of 50% each. The research and programming tasks of the company are initially carried out by Dr. Zoltan Antal.

The scientists involved have returned to Romania from Canada and the United Kingdom after a longer absence, specifically to introduce specialized knowledge acquired abroad into the country, and the company will form the legal basis of all research activities.

Our main theoretical and computational chemistry models are based on a well-established, proven electron density fragmentation method which can be used to extract relevant information out of the targeted molecular region in a computationally efficient way. The method can be used directly in toxicological studies, molecular design or exploration of large systems, including proteins. 

The core activity of the business is to research and develop specialized software that can be used to design advanced, bio-, nano-, or pharmaceutically active materials and the pharmacological and toxicological assessment of the latter ones. The main, planned products and services are presented below: 

-          PRODUCT 1:  Molecular Shape Analysis software package for determining molecular  shape – activity correlations and molecular property predictions

-          PRODUCT 2:  Macromolecular Quantum Chemistry ADMA software package for molecular conformation, energetic stability, reactivity, and electron density distribution studies for large systems, including proteins  


-          Support: Scientific consultation and advice regarding the abovementioned packages

-          “Rental” services of resources and software