Workflow
01 – Problematic
We might have the solutions to your problematics!
- Physical properties of biological membranes (order parameter, area per lipid, thickness …).
- Insertion and permeation of molecules in and through membranes, impact on membrane properties.
- On-demand membrane types, including skin membranes (stratum corneum model).
- Mode of action of antioxidants (e.g., free radical scavenging).
- Ligand-receptor interactions with many different proteins.
- Intermolecular interactions in couples of molecule-partner systems.
- Color & stabilization of pigments/dyes by noncovalent molecular interactions (copigmentation).
02 – Conceptualisation
“If you define the problem correctly, you almost have the solution.” Steve Jobs
The feasibility and the milestones of the project are established. The size of the molecular systems and the achievable objectives are discussed with you at an early stage.
A detailed quote is subsequently provided … at an atomic scale!
03 – 3d modeling & parameterization
Molecular parameterization
This is a crucial step which aims at defining accurate parameters (molecular flexibility, atomic properties, T and p, molecular environment …) to mimic as closely as possible experimental realistic conditions.
Any drawbacks are discussed together with you.
04 – Supercomputers
Our computing power at your service
The calculations are achieved on our supercomputers.
The simulation time depends on the size of the molecular system and 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 the further data mining.
05 – Demonstrated results and rendering
A scientific & commercial delivery
A thorough analysis of the data (sampling of numerous molecular events) unravel your scientific problematic at an atomic scale.
- Scientific reports & oral presentations
- Fascinating 3D visualizations (images and videos)
- Virtual reality experience
To show molecular interactions and molecular dynamics of the studied molecules in their environment;
e.g., insertion of molecules in biological membranes, molecular fluctuations in proteins, visualization of active sites, conformational folding and reorganization of large molecules in solvents …).