Reagenzien und Instrumente für die Immunologie Zellbiologie und Molekularbiologie

Modeling solution

From Atom to living organisms

InSiliBio, molecular modeling for your R&D..

InSiliBio is a wonderful toolbox of innovative digital techniques for performing molecular modeling simulations. We support the R&D of our partners and customers by understanding mechanisms of action related to biological activities, and by highlighting key processes at the molecular level.

InSiliBio gathers experts in molecular modeling Reliable methods and methodologies are employed to study:

Molecule- membrane interactions
Drug carriers
Intermolecular interactions
Protein - ligand interactions

/upload/pictures-938-x-938-px-7-wvvd5p.jpg

InSiliBio calculates highly reliable physical chemical descriptors of a wide range of drugs. InSiliBio's experience is based on more than 20 years of academic research, developed with the systematic aim of correlating theoretical data with experiments. The atomic resolution of our data is virtually impossible to reach experimentally.		InSiliBio’s solutions are less expensive than most experiments. The use of high-performance computing avoids the need for large laboratory infrastructures. The optimization and automation of our methodologies of molecular simulations are an endless way to reduce costs, while maintaining and even improving, data accuracy.

InSiliBio’s solutions are faster than most of experiments. By using our own computing power and optimized methodologies, we can save time with respect to traditional experiments. Moreover, this continuous optimization of computational time allows us to tackle molecular systems with a greater and greater number of atoms, thus modeling biological systems closer and closer to realistic environments.		InSiliBio's methods are free from any ethical constraints and can even drastically reduce animal experimentation. By acting upstream of experiments, InSiliBio supports R&D by better focusing on key steps of development.
Technology and capabilities
Molecule-membrane interactions
Membranes are important compartments of cells and organelles. They consist of lipids arranged in bilayers with embedded proteins, cholesterol, carbohydrates and various other specific ingredients. Membranes are highly dynamic, diverse in composition and diverse in physical-chemical properties. Molecule-membrane interactions and crossing events are key steps in drug pharmacokinetics. Based on in silico methods, InSiliBio creates and simulates the dynamics of molecular membrane models with customized lipid compositions and environmental conditions, specific to different organisms, organs, and organelles.		Molecular dynamic simulations performed at InSiliBio evaluate insertion, diffusion and membrane crossing of molecules. Several related parameters can be calculated including molecule position and orientation of drugs, and impact on the surrounding membrane (e.g., thickness, order parameter, area per lipid, and hydration). These simulations shed light on the mechanisms underlying drug-membrane interactions and crossing events at an atomic resolution. The use of artificial intelligence tools can enhance data analysis and help uncover hidden information.

Drug carriers

Drug carriers are a matter of intense development in pharmaceutical formulation. They allow better control of drug stability, delivery and bioavailability. They are key to improving treatment efficacy and acceptance, especially through better control of dosage.

By using quantum chemistry calculations and molecular dynamic simulations, InSiliBio simulates the conformational and dynamic behavior of peptides, liposomes, nanoparticles and various other drug carriers. The drug delivery process can also be rationalized by studying the interactions between biological membrane models and the drug carriers. The mechanism of drug release can also be elucidated at this stage. The structure-property relationships that can be established provide chemical recommendations to improve drug transport and delivery.

/upload/pictures-938-x-938-px-8-ynzu2k.jpg

Intermolecular interactions

Non-covalent intermolecular interactions between drugs or between drugs and other (endogenous / exogenous) compounds can drive biological actions, in particular synergistic or antagonistic effects. Such interactions can occur in different compartments, more or less hydrophilic. Quantum chemistry calculations and molecular dynamic simulations provide highly accurate descriptions of physical-chemical properties of drugs and help to gain insight into such intermolecular interactions. The driving forces of these interactions are often crucial to rationalize biological properties.

/upload/pictures-938-x-938-px-14-mthtpy.jpg

Protein-ligand interactions

Protein-ligand interaction is a key step in drug activity and pharmacodynamics. In silico methods have become highly efficient to study various aspects of protein activity, ligand-protein interactions, protein polymorphisms, and large conformational changes. Molecular simulations performed at InSiliBio, followed by in-depth analyses, help to comprehensively explore these different aspects at atomic resolution. In addition, in silico simulations shed light on the complex conformational changes that occur during protein binding / unbinding. This supports the development of more effective drugs and therapies that target specific proteins and related functions.

... from questions to conclusions

Problematic

We start by meeting with our experts in physical-chemistry and molecular modeling to discuss your problem. Together, we propose solutions to unravel the molecular interactions that give rise to the biological action of your active compounds.

/upload/pictures-938-x-938-px-9-umnxez.jpg

/upload/pictures-938-x-938-px-10-t3n2gj.jpg

Conceptualization

The feasibility and milestones of the project are established. The size of the molecular systems and the achievable goals are discussed with you at an early stage. This is followed by a detailed proposal... at an atomic

3D modeling & parameterization

This is a crucial step aimed at defining accurate parameters (molecular flexibility, atomic properties, T and p, molecular environment...) to mimic as closely as possible the experimental realistic conditions. Any drawbacks will be discussed with you.

/upload/pictures-938-x-938-px-12-fvv6fq.jpg

/upload/pictures-938-x-938-px-13-wxayca.jpg

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 investigation. The behavior of the molecular assemblies is monitored daily, to optimize the simulation time and further data mining.

Scientific & commercial deliveries

A thorough analysis of the data (sampling of numerous molecular events) unravels your scientific problem and InSiliBio delivers:

Scientific reports & oral presentations
Fascinating 3D visualizations (images and videos)
Virtual reality experience

/upload/pictures-938-x-938-px-11-uzz9dh.jpg