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Complex Formulations

Deliver industrial formulations with optimized product properties

Deliver industrial formulations with optimized product properties
Щptimize the properties of your end formulation products

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.

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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

  • 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

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
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BlogHow L’Oreal uses digital simulation to explore sustainable product ingredients

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.

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Case 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


Design optimized drug formulations for effective drug release and delivery.

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Consumer packaged goods

Develop sustainable formulations for healthier food and beverage, better cosmetics, cleaning products and packaging materials.

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Specialty Chemicals

Deliver novel and new specialty chemicals for optimized performance of end products.

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Online certification courses

Level up your skill set in formulation modeling with our self-paced, hands-on online certification courses.

Consumer Packaged Goods Course
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.
Molecular Modeling for Materials Science: Pharmaceutical Formulations
Pharmaceutical formulations course
Learn how to apply Schrödinger software to understand the behaviors of active pharmaceutical ingredients (APIs) in your drug formulations.
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Key Products

Learn more about the key computational technologies available to progress your research projects.


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

MS Maestro

Complete modeling environment for your materials discovery


High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy


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 Morph

Efficient modeling tool for organic crystal habit prediction


Your complete digital molecular design lab

MS Transport

Efficient molecular dynamics (MD) simulation tool for predicting liquid viscosity and diffusions of atoms and molecules

Training Tutorials

Cluster Analysis
View tutorial
Calculating surfactant tilt and electrostatic potential of a bilayer system
View tutorial
Crystal Morphology
View tutorial
Molecular dynamics simulations for active pharmaceutical ingredient (API) miscibility
View tutorial


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.