Workflow1

01 – Problematic

We might have the solution to your problem

We first meet to discuss around your problematic with our experts in physical-chemistry and molecular modeling. Together, we find solutions to decipher molecular interactions which originate the biological action of your active compounds. Here are a few examples:
– To evaluate in silico interactions between biological membranes and active molecules
– To study physical properties of biological membranes (order parameters, area per lipid, thickness…) in presence or absence of xenobiotics
– To simulate specific membranes, including skin membranes (stratum corneum model)
– To rationalize et predict the mode of action of antioxidants
– To decipher free radical scavenging
– To study ligand-receptor interactions with proteins involved in the mechanisms of action you are targeting
– To rationalize intermolecular interactions in couples of molecule-partners
– To predict the color of molecules: stabilization of pigments/dyes by noncovalent molecular interactions from natural origin (copigmentation effect)

02 – Conceptualisation

“If you define the problem correctly, you almost have the solution.” Steve Jobs

Feasibility and project’s milestones are established together with you. Molecular modeling is a fantastic tool with endless perspectives; however, the current computational facilities and underlying theories prevent from computing any supramolecular assemblies. The size of the molecular systems and the questions that can be tackled are discussed with you at an early stage. A quote is subsequently provided, which is detailed… at an atomic scale!

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03 – 3d modeling & parametrization

This is the crucial step that needs our skills and expertise.

The first stage before truly computing is critical. It aims at defining the most accurate parameters (3D molecular flexibility, intrinsic physical-chemical properties of molecules, temperature, pressure, molecular environment…). The theoretical conditions are tried to be as close as possible from your experimental conditions. If needed, we meet again to refine these parameters and to discuss possible specific drawbacks linked to the studied molecular systems.

04 – Supercomputers

Our computing power at your service

This stage is this actual computing stage, which is achieved on our supercomputers. The simulation time depends on the size of the molecular systems, as well as the time-scale of the chemical and biological processes under study. The behavior of the molecular assemblies is followed daily, so that we can optimize the simulation time and further data mining.

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05 – Demonstrated results and rendering

Unravel the problematic and picture it at the atomic scale

Stage 5 is data-mining followed by a thorough analysis to unravel your scientific problematic at an atomic scale. The deliverable will provide the data supported by scientific rationalization, based on the sampling of numerous molecular events related to the process under study. In addition, fascinating visualizations are proposed (images and videos), which show molecular interactions and molecular dynamics of the studied molecules in their environment (e.g., insertion of molecules in membranes, molecular fluctuations in a protein active site, conformational folding and reorganization of large molecules in solvent…)

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