Advanced molecular modeling, quantum chemistry and molecular dynamics for the investigation and design of molecules, materials and complex systems.
University of Catania · Department of Drug and Health Sciences
Scientific Coordinator: Prof. Giuseppe Forte
Molecular interactions, conformational dynamics, drug discovery and delivery.
EXPLORE BIOMOLECULAR SYSTEMSPowerful computational resources for demanding simulations.
Quantum chemistry, molecular dynamics and machine learning for molecular science.
From electronic structure to atomistic and multiscale modeling.
Scientific excellence combined with real-world impact and confidentiality.
From scientific questions
Calculation of electronic structure, excited states, optical and spectroscopic properties, with analysis of charge transfer, reactivity, reaction mechanisms and transition states.
Modeling of semiconductors, defects, adsorption processes and photovoltaic interfaces to relate structure, electronic properties and functional performance.
Characterization of binding, recognition and adsorption processes through the analysis of molecular configurations and the stability of molecular and biomolecular systems.
Atomistic simulations, conformational analysis and advanced sampling methods to investigate dynamics, stability and free-energy profiles.
Automated workflows for the evaluation, comparison and selection of molecules, drug candidates and materials, including large molecular and materials libraries.
Investigation of catalysts and electrochemical processes, including battery materials, ion migration, stability and electrode–electrolyte interfaces.
Computational design and characterization of molecular systems for photovoltaic and photoactive applications.
View case study
Investigation of nanostructures, surfaces and hybrid interfaces for applications in energy, catalysis and sensing.
View case study
Modeling of host–guest interactions in calixarene-based systems for fluorescent-probe delivery, cellular imaging and the assessment of photoinduced toxicity.
View case study
We combine scientific expertise, advanced computational methods and computing resources to address problems involving molecules, materials and biomolecular systems.
Projects are supported by local infrastructure and cloud resources selected according to system size, methodology and study objectives.
Ab-initio methods, molecular dynamics and multiscale modeling are combined according to the scientific requirements of each study.
Research collaborations and specialist services are defined in terms of objectives, methodology, computational resources and expected outputs.
Projects may involve universities, research institutions and industrial partners at national and international levels.
Let’s discuss your project objectives to define the scope of the study and the most appropriate computational strategy.
Start a collaboration
