Consumer Packaged Goods

Consumer Packaged Goods
Harness molecular simulation to accelerate innovation for consumer goods

Harness molecular simulation to accelerate innovation for consumer goods

Molecular modeling and simulation provide new opportunities to accelerate R&D product development, rationalize  behavior at the nanoscale, optimize manufacturing processes, and reduce costs by offering insights into the atomic-level properties that impact product performance.

With Schrödinger’s digital chemistry platform, you can access extensively validated tools to predict key performance indicators for consumer products. By building and simulating complex molecular systems that directly relate to product formulas, you can make informed decisions and create game-changing ingredients and products in response to the rapidly changing trends in consumer goods markets.

Design, develop, & optimize for a full range of consumer products

Consumer Goods

Meet consumer demands with molecular-level insights

Predict physicochemical, morphological, optical, interfacial, and sensory properties for:

  • Ingredient selection
  • Product formulation development, modeling complex formulations with all the critical ingredients 
  • Optimization of processing conditions at multiple scales, from bench to pilot plant to factory
  • Product stability by studying product-packaging interactions
  • Product performance by modeling products in action
Food & Beverage

Enable rational design of healthier, tastier foods

Your ability to design the next generation of sustainable food starts at the molecular level

  • Understand how ingredient interactions and product stability impacts shelf life by predicting degradation, compatibility, and phase behavior
  • Optimize food and beverage processing conditions by looking at phase behavior, pressure, and temperature
  • Study how proteins interact with ingredients and how unfolding affects food texture
  • Understand the molecular basis of odor and flavor molecular activation
  • Study the behavior of micro- and nano-emulsions
Cosmetics & Personal Care

Transform cosmetic and personal care product development with digital chemistry

Accelerate product formulation design by leveraging virtual testing of product performance at the nanoscale

  • Computationally explore formulation design space of cosmetics, fragrance, and personal care products before running experiments
  • Predict chemical and optical stability of ingredients and explore their degradation
  • Understand complex emulsion behavior and stability at multiple scales including morphology
  • Mimic product testing using biological interface models to gain insight to a range of properties (physical to sensory)
  • Derisk bio-based drop-in replacement ingredients using physics-based simulations to ensure compatibility and product performance
Cleaning Products

Design sustainable, efficient cleaning products at the molecular level

Transform cleaning product development with digital chemistry

  • Gain molecular insight into antimicrobial mode action that mimics experiment (i.e. electroporation of microbial membranes with antimicrobial actives)
  • Design next-generation, sustainable active ingredients
  • Predict performance on different surfaces like fabrics and hard surfaces
  • Develop machine learning models for assessing safety (e.g. toxicity)
Packaging Materials

Accelerate the development of sustainable packaging materials

Leverage powerful digital simulations to accelerate discovery of novel packaging materials

  • Understand chemical compatibility between packaging and product ingredients and formulations
  • Virtually test the key properties of new sustainable packaging materials (mechanical, transport properties, moisture sensitivity)
  • Perform life cycle assessment analysis of packaging materials
  • Gain novel insights into product-packaging interactions and how they affect shelf life
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Case studies & webinars

Discover how Schrödinger technology is being used to solve real-world research challenges.

Prediction of moisture adsorption and effects on amorphous amylose starch

Molecular dynamics and coarse-grained simulations facilitate the design of new eco-friendly cosmetic formulations

Cutting-edge cosmetics: Innovating for sustainability with machine learning & molecular simulations

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Featured courseMolecular modeling for materials science applications

Molecular modeling for materials science applications: Consumer packaged goods course

Online certification course: Level-up your skill set in consumer goods product modeling

Learn how to apply Schrödinger’s industry-leading software to predict key properties of simple and complex material formulations for consumer goods with automated workflows and machine learning models.

  • Self-paced learning content
  • Hands-on access to Schrödinger software
  • Guided and independent case studies
Learn More

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


Your complete digital molecular design lab


Automated, scalable solution for the training and application of predictive machine learning models

MS Transport

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

Training Tutorials

Machine Learning for Sweetness
View tutorial
Building a Coarse-Grained Surfactant Model with Martini Force Field
View tutorial
Penetrant Loading
View tutorial
Calculating Surfactant Tilt and Electrostatic Potential of a Bilayer System
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

Brewers’ spent hop revalorization for the production of high added-value cosmetics ingredients with elastase inhibition capacity

Scientific Reports, 2022, volume 12, Article number: 22074

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.