Computational chemistry and molecular modeling services

We offer computational chemistry services spanning a wide range of activities, from modeling and simulating chemical processes to predicting material properties. We utilize advanced software and computational methods to solve problems in chemistry, biochemistry, materials science, pharma industry and environmental protection. We work on both our own and third-party software.

We have been working on issues related to computational chemistry and molecular modeling for over 25 years. We are an experienced team of scientists and developers with strong support from our parent company, Fujitsu, a the leading Japanese information and communication technology (ICT) company.

We offer the following computational chemistry services:

• Quantum mechanical calculations: Evaluating electronic properties, reaction pathways, and energies of molecules.

• Molecular docking and binding mode analysis: Simulating how drug candidates bind to their biological targets.

• Prediction and analysis of spectroscopic properties of molecules: Calculation of various spectra, such as NMR, IR, Raman and UV-Vis, which allows for gaining insight into the structure, dynamics and molecular interactions without the need for extensive experimental work.

• Structure-activity relationship (SAR) modeling: Developing quantitative models to relate chemical structure with biological activity.

• Lead optimization and de novo design: Improving lead compounds or designing new molecules using computational tools.

• Protein structure prediction and molecular dynamics simulations: Modeling protein behaviors and interactions relevant to drug discovery.

• Cheminformatics and chemical data management: Handling chemical datasets, calculating molecular properties, and analyzing data clusters.