- Chemical stability and interaction, and ingredients miscibility
- Elastic constants (e.g., bulk modulus, shear modulus, etc.), glass transition temperatures (Tg), diffusion constants, melting points, and solubility parameters
- Micelle formation, morphology, and self assembly of emulsions
- Water uptake and transport in formulations
- Phase diagrams, multi-component separation/aggregation/dissolution behaviors
Complex Formulations
Optimize your formulations at the molecular level
Complex and evolving structures, often in fluid states, play a crucial role in many industrial processes across the pharmaceutical, consumer product, plastic, composite, and petrochemical industries.
With Schrödinger, you have validated workflows and expert support to optimize the properties of your end formulation products. Use digital solutions to rigorously select and combine the right ingredients in the right manner. Moreover, Schrödinger’s atomistic and coarse-grained models enable characterization of molecular interactions and nanoscale structuring for much larger molecular systems (millions of atoms or particles), compared with other commercially available software.
Intuitive computational workflows designed by experts in formulation chemistry
Easy-to-use and industry relevant system builders for complex formulations of large molecular systems
Powerful workflows for molecular simulation, machine learning, and data analysis
Dedicated customer support and extensive training resources
Digital solutions for complex formulations
Predict key properties with automated workflows
Accelerate ingredients selection with high-throughput screening and machine learning
- Screen ingredients by simulating the performance of formulation products
- Design new chemistries from alternative sources, for example, to ensure biodegradability
- Expedite new product development by screening out undesirable candidates virtually
Identify risks and predict performance in processing
- Characterize interactions with functionalized surfaces for purification via filtration and adsorption/desorption steps
- Predict the effect of solvents on mixing and processability of end product formulations
- Investigate the ability to scale to manufacturing-level processes
Blog
How L’Oreal uses digital simulation to explore sustainable product ingredients
Platform in action
Experimenting with new formulations in silico allows scientists at L’Oreal to make confident decisions far more quickly than if they were testing numerous new potential formulations in a laboratory—a process that often takes years to generate usable data.
Read MoreCase studies & webinars
Discover how Schrödinger technology is being used to solve real-world research challenges.
Advancing the design and optimization of drug formulations with coarse-grained molecular simulations
Molecular dynamics and coarse-grained simulations facilitate the design of new eco-friendly cosmetic formulations
Computer-aided formulation development for small molecule drugs
Address formulation challenges across industries
Pharmaceuticals
Design optimized drug formulations for effective drug release and delivery.
Learn moreConsumer packaged goods
Develop sustainable formulations for healthier food and beverage, better cosmetics, cleaning products and packaging materials.
Learn moreSpecialty Chemicals
Deliver novel and new specialty chemicals for optimized performance of end products.
Learn moreOnline certification courses
Level up your skill set in formulation modeling with our self-paced, hands-on online certification courses.
Consumer packaged goods course
Learn how to apply Schrödinger’ software to predict key properties of simple and complex material formulations with automated workflows and machine learning models.
Pharmaceutical formulations course
Learn how to apply Schrödinger software to understand the behaviors of active pharmaceutical ingredients (APIs) in your drug formulations.
Key Products
Learn more about the key computational technologies available to progress your research projects.
Jaguar
Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties
MS Penetrant Loading
Molecular dynamics (MD) modeling for predicting water loading and small molecule gas adsorption capacity of a condensed system
Desmond
High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy
MS CG
Efficient coarse-grained (CG) molecular dynamics (MD) simulations for large systems over long time scales
OPLS4 & OPLS5 Force Field
A modern, comprehensive force field for accurate molecular simulations
MS Transport
Efficient molecular dynamics (MD) simulation tool for predicting liquid viscosity and diffusions of atoms and molecules
Training Tutorials
Cluster Analysis
View tutorialCalculating surfactant tilt and electrostatic potential of a bilayer system
View tutorialCrystal Morphology
View tutorialMolecular dynamics simulations for active pharmaceutical ingredient (API) miscibility
View tutorialPublications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
Shearing Friction Behaviour of Synthetic Polymers Compared to a Functionalized Polysaccharide on Biomimetic Surfaces: Models for the Prediction of Performance of Eco-designed Formulations
Coscia B.J. et al. Polym. Degrad. Phys. Chem. Chem. Phys., 2023, 25, 1768-1780
Exploring the Effects of Wetting and Free Fatty Acid Deposition on an Atomistic Hair Fiber Surface Model Incorporating Keratin-Associated Protein 5-1
Sanders J.M. et al. ACS Appl. Langmuir 2023, 39, 15, 5263–5274
Molecular-Level Examination of Amorphous Solid Dispersion Dissolution
Afzal A. et al. Mol. Pharmaceutics 2021, 18, 11, 3999–4014
Software and services to meet your organizational needs
Software Platform
Deploy digital materials discovery workflows with a comprehensive and user-friendly platform grounded in physics-based molecular modeling, machine learning, and team collaboration.
Research Services
Leverage Schrödinger’s expert computational scientists to assist at key stages in your materials discovery and development process.
Support & Training
Access expert support, educational materials, and training resources designed for both novice and experienced users.