Hire us for modeling, computing, and development services.
We can accelerate your molecular modeling projects thanks to the unique capabilities of the SAMSON platform and its extensions. If you do not have time – or do not have the human resources – to use SAMSON yourself, we provide end-to-end modeling services to help you answer your research questions.
We can run large-scale calculations for your drug design and materials science projects, including docking calculations, molecular dynamics simulations, machine learning, and more. We will prepare calculations, deploy cloud computing instances to execute all tasks, and process all the data to help you analyze the results.
We can create apps, services, scripts, machine learning models, and entire solutions, for you and your organization, or for your clients. When you want to take advantage of the SAMSON platform to deploy apps and services for molecular design, we can integrate and commercialize your offering.
Find out below a few examples of how we have helped our customers achieve their objectives.
Drug design and small molecules
Cloud protein-ligand docking
For a group researching ligands able to bind to SARS-CoV-2 proteins, we ran protein-ligand docking calculations in the cloud. We prepared the systems, ran the massively parallel calculations on dozens of cloud computing instances and hundreds of cores, and processed the results for easy analysis. The complete process took just a few days – saving the group months of calculations.
Delivery of small molecules
For a group researching the use of micelles to transport small molecules, we developed a private SAMSON extension that allows them to rapidly analyze molecular dynamics simulations. In a few seconds, the extension automatically detects the formed micelles, analyzes their shapes and contents, and produces tables, plots and figures that can be exported for further analysis and communication – resulting in dozens of saved hours.
Materials science and nanoscience
Experimental image analysis
The LEMMA group at CEA is involved in the characterization of materials and nanostructures at a sub-nanometer scale, including Transition Metal Dichalcogenide (TMD) monolayers. As part of a collaboration with the LEMMA group, we developed the TMD Image Analyzer extension, which makes it possible to automatically reconstruct 3D structures from experimental images – thus saving hours of manual work.
SARS-CoV-2 sensor concept animation
Grapheal develops wearable & disposable sensors which enable continuous monitoring and diagnosis, in particular for wound care. They are designing an innovative graphene-based SARS-CoV-2 sensor, and we used SAMSON to create an animation showing the sensor principle and help them communicate about their project – and find investors.
KREATiS develops in silico methods for hazard assessment of chemicals. Their flagship application iSafeRat, in particular, provides computational methods to replace experimental OECD Guideline studies. We developed a SAMSON extension that integrates KREATiS’ free MechoA tool. The extension helps SAMSON users predict mechanisms of toxic actions – and helps KREATiS take advantage of SAMSON’s growing user base to reach a wider audience and advertise their offering.
Molecular Forecaster designs software for protein and small molecule modeling. One of their key innovation is the FITTED tool for protein-ligand docking, which enables covalent docking prediction. As part of our Partner Program, we integrated FITTED in an upcoming extension that will be commercialized on the SAMSON Connect Marketplace – providing easy access to SAMSON users and increasing Molecular Forecaster’s market reach.
Education and outreach
In a collaboration with CEA aimed at exploring the use of molecular modeling tools for chemistry education, we created the Discovering Alkanes extension – a serious game that introduces high-school students to alkanes by making them guess structural isomers. The serious game takes advantage of SAMSON’s unique capabilities for creating interactive step-by-step tutorials – and engage players in a unique learning experience.
These are just a few examples.
Contact us today to discuss how we can help you with your own projects!