Polymeric materials

Develop higher performing, more sustainable polymers, faster

Polymeric Materials

Harness molecular simulation to develop tomorrow’s polymeric materials

R&D scientists across broad industries face challenges in developing the next-generation of polymers and composites that are high-performance, multifunctional, and meet society’s demands for sustainability.

Schrödinger’s digital chemistry platform allows scientists to understand and predict product performance through simulations of polymers at molecular and atomic scales, to tackle materials challenges across diverse polymer applications.

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Intuitive computational workflows designed by polymer experts

Easy-to-use system builders for all polymer types
Powerful workflows for molecular simulation, machine learning, and data analysis
Dedicated customer support and extensive training resources

Predict key properties to drive polymer development & design

Design new monomers, gain a deeper understanding of polymer synthesis and degradation, and improve polymer formulations.

Better understand polymer and fluid formulations

  • Predict binding to polymer molecules and interfaces, small molecule leaching, and gas permeation for applications in medical device, consumer packaged goods, and membranes
  • Calculate polymer Rg in solution to understand the solvation in lubricants, cosmetics, and more
  • Determine the impact of components and conditions on aggregation and phase behavior

Deliver more efficient electronic polymers

  • Simulate interactions of packaging polymers with processing solvents and water to predict stability during use
  • Simulate atomic interactions and transport of ions in liquid and polymer electrolytes
  • Calculate electronic and optical properties

Discover new biopolymers

  • Simulate and predict properties of high-performance resins made from bio-based materials, and automate discovery of new biomaterials
  • Predict miscibility, structure, and properties of bio-based polymer mixtures
  • Simulate the behavior of bio-based polymers in solution

Identify high-performance polymer composites

  • Model water uptake and co-continuous morphological stability in polymer composites
  • Predict glass transition, thermal stability, and thermal expansion with new polymers
  • Predict polymer gel point during curing process

Case studies & webinars

Molecular dynamics simulations accelerate the development and optimization of recyclable tire materials

Address polymer challenges across industries


Develop high-performance polymers that are durable, lightweight, sustainable and processable.

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Specialty Polymers

Enhance performance and production of raw materials for downstream applications.

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Discover the best-performing polymer electrolyte materials and improve battery performance.

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Pharmaceutical Formulation

Optimize the design of drug carriers and formulations for effective drug delivery.

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CPG Packaging

Innovate with natural materials for high-performance, sustainable packaging materials.

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Design high-performance composites and sealants for high-temperature applications and flame stability.

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Featured CourseMolecular modeling for materials science applications: Polymeric materials course

Molecular modeling for materials science applications: Polymeric materials course

Online certification course: Level-up your skill set in polymer modeling

Learn how to apply industry-leading computational software to predict key properties of simple and complex polymer mixtures with automated workflows and machine learning models.

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

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

MS Maestro

Complete modeling environment for your materials discovery

MS Penetrant Loading

Molecular dynamics (MD) modeling for predicting water loading and small molecule gas adsorption capacity of a condensed system

MS Transport

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


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


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


Your complete digital molecular design lab

MS Dielectric

Automatic workflow to calculate dielectric properties and refractive index

Training Tutorials

Polymer descriptors for machine learning
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Building, equilibrating and analyzing amorphous polymers
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Polymer property prediction
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Crosslinking Polymers
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Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Melt-state degradation mechanism of poly (ether ketone ketone): the role of branching on crystallization and rheological behavior

Croshaw, C. et al. Polym. Degrad. Stab. 2022, 200, 109968

High-throughput molecular dynamics simulations and validation of thermophysical properties of polymers for various applications

Afzal. A et al. ACS Appl. Polym. Mater. 2021, 3, 2, 620–630

Polycyanurates via Molecular Dynamics: In Situ Crosslinking from Di(Cyanate Ester) Resins and Model Validation through Comparison to Experiment.

Moore L. M. J. et al. Macromolecules 2021, 54, 13, 6275–6284

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.