Our organisation

NovaMechanics (NovaM) focuses on developing scientific solutions and software tools in the fields of chem/bio/nano informatics, simulation, and medicinal & materials chemistry. The company applies state-of-the-art mathematical techniques to create, implement, and interpret validated predictive models for big data analysis, computer-aided drug discovery, and materials science. NovaMechanics’s goal is to increase profitability, reduce risk, and decrease experimental costs in the process of designing and producing new materials or drugs by conceiving new modeling ideas and designing and performing simulations, testing, and validation procedures. NovaM’s staff has strong managerial and scientific expertise in large-scale scientific R&D projects (>12M). NovaM has participated as a major partner or coordinator in over 40 EU & National funded multidisciplinary research projects (in the areas of Data Analytics, Cheminformatics & Nanoinformatics, Machine Learning / Artificial Intelligence, Personalized Medicine, Drug Discovery, and Materials Simulations and Design. NovaMechanics has been awarded two projects as a coordinator under H2020: “Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology” (NanoSolveIT – 24 partners, 6 million euros) and “NanoInformatics Approaches for Safe-by-Design NanoMaterials” (CompSafeNano – 1.7 million euros).

Our role in the project

NovaMechanics (NovaM) will apply Multi-scale modelling for the prediction of materials’ properties and identifying the most promising structures. More specifically, NovaM will screen the candidate materials of the project to identify the most promising structures that will need to be experimentally tested. NovaM will apply Multiscale modelling approaches to characterise and predict their properties under different conditions. NovaM will apply Physics-based approaches like Density Functional Theory (DFT), Reactive Atomistic Simulations (RAS), kinetic Monte Carlo Simulations (kMC), and Computational Fluid Dynamics (CFD) to obtain atomistic and molecular descriptors for the candidate materials, to study their interaction and behaviour in different matrices (e.g., solvents), as well as to predict the fate and transport of the candidate materials in various environments. NovaM will apply CFD simulations to perform gas dispersion studies, flame simulations, and thermal distributions in large (macro-) scales.