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MS CG

Efficient coarse-grained (CG) molecular dynamics (MD) simulations for large systems over long time scales

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Materials Science: CG

Model large-scale structural equilibration and evolution to characterize complex systems

Critical phenomena for formulation and chemistry development such as phase separation and liquid structuring can occur at time and length scales that are difficult to access with all-atom (AA) molecular dynamics simulation.

MS CG (Materials Science Coarse-Grained Modeling) is intended for molecular dynamics simulations of larger bulk systems over a more extended period of time than AA models. MS CG provides an infrastructure to draw coarse-grained molecules and map from all-atom to coarse-grained structures automatically, as well as fit and assign coarse-grained force fields.

Key Capabilities

Easily build large systems of interest with flexible, intuitive workflows

  • Sketch CG molecules directly
  • Map all-atom molecules to CG models automatically for MARTINI or dissipative particle dynamics (DPD), or by user specification
  • Efficiently build CG polymers
  • Cross-link molecules in bulk systems
  • Provide different levels of models, from simple models with 10’s of atoms per bead to finer grained models with 2-10 atoms per bead
  • Build complex structures using CG molecules via a diverse set of builders

Improve your molecular dynamics simulation speeds

  • Achieve faster simulations often at near atomic detail
  • Study the behaviors of large collections of molecules extending beyond the typical atomistic simulation time

Perform advanced structural characterization using a broad range of designed tools

  • CG trajectory viewing with the ability to rapidly measure geometric  features
  • Clustering analysis
  • Radial distribution functions
  • Density profiles
  • Free volume analysis
  • Membrane lipid tilt analysis

Predict key properties of systems

  • Access advanced workflows for predicting thermophysical, mechanical, and diffusion properties

Benefit from flexible support and out-of-the-box automation for widely used coarse-grained force fields

  • DPD with support for automatic AA to CG mapping and CG parametrization
  • MARTINI 2.x non-polarizable force field with support for automatic AA to CG mapping and CG parametrization for speciality chemicals and polymers
  • Generalized Lennard-Jones potentials with Coulombic interactions

Case studies & webinars

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

Materials Science Case Study

Advancing sustainable food processing through integrated experimental and molecular simulation approaches

Scientists from Schrödinger and UMass carried out comprehensive studies experimentally and computationally to investigate the key properties and extrusion performance of zein-formulated meat alternatives.

Materials Science Case Study

The Future of Food: Molecular Simulations and AI/ML Reshaping Product Development

Materials Science Case Study

Advancing the design and optimization of drug formulations with combined computational and experimental approaches

Materials Science Case Study

Characterizing lipid nanoparticle self-assembly and structure using coarse-grained simulations

Materials Science Webinar

Schrödinger Materials Science Seminar Japan 2024 

《無料Webセミナー》材料開発向けシミュレーション・ソフトウェアおよびマテリアルズ・インフォマティクスの活用事例を紹介。

Materials Science Webinar

Taking experimentation digital: Materials innovation using atomistic simulation and machine learning at-scale

In this webinar, we introduce a modern approach to materials R&D using a digital chemistry platform for in silico analysis, optimization and discovery.

Materials Science Webinar

Beyond AI: The importance of physics-based simulations in next generation food design

In this webinar, we explore how physics-based simulations are used in food research and the synergy that can be achieved when they are combined with machine learning models.

Materials Science Webinar

Chemical innovation for regulatory changes: Leveraging digital simulations for efficient molecular design

In this webinar, we explore how digital simulations and molecular modeling tools can be leveraged to better screen substitute chemistry.

Materials Science Case Study

Advancing the design and optimization of drug formulations with coarse-grained molecular simulations 

Materials Science Webinar

In silico materials development: Integrating atomistic simulation into academic chemistry and engineering labs

In this webinar, we explore Schrödinger’s leading physics-based and machine learning computational technologies and provide a comprehensive introduction to the capabilities of computational modeling in chemistry, materials science, and engineering.

Broad applications across materials science research areas

Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.

Polymeric Materials
Consumer Packaged Goods
Pharmaceutical Formulations & Delivery
Organic Electronics

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Materials Science Tutorial

Creating a Coarse-Grained Model for Protein Formulations

Learn to use the Coarse-Grained Force Field Builder to automatically fit parameters to the Martini coarse-grained force field for a complex protein solution system.

Materials Science Documentation

MS CG

Efficient coarse-grained (CG) molecular dynamics (MD) simulations for large systems over long time scales.

Materials Science Tutorial

Nanoemulsions with Automated DPD Parameterization

Learn how to automatically build a coarse-grained force field for dissipative particle dynamics (DPD) from a nanoemulsions system with water and perform a molecular dynamics simulation.

Materials Science Tutorial

Automated Dissipative Particle Dynamics (DPD) Parameterization

Learn how to build a coarse-grained force field for dissipative particle dynamics (DPD) from an all-atom system by automatically fitting coarse-grained parameters to reproduce an all-atom simulation.

Materials Science Documentation

Materials Science Panel Explorer

Quickly learn which Schrödinger tools are the best fit for your research.

Materials Science Tutorial

Building a Coarse-Grained Skin Model using Martini Force Field

Build a coarse-grained model of a hydrated skin bilayer with Martini force field parameters using two different methods.

Materials Science Tutorial

Ibuprofen Cyclodextrin Inclusion Complexes with the Martini Coarse-Grained Force Field

Learn to prepare and simulate a coarse-grained formulation containing ibuprofen and beta-cyclodextrin with the Martini force field.

Materials Science Tutorial

Building a Coarse-Grained Surfactant Model with Martini Force Field

Build a surfactant model with coarse-grained representations of PEG and water, perform and analyze simulations on the model.

Materials Science Tutorial

Building a Coarse-Grained Polymer Model using Dissipative Particle Dynamics

Build a coarse-grained polymer chain and use it to construct an amorphous cell for a dissipative particle dynamics simulation.

View more tutorials

Related Products

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

Desmond

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

MS Maestro

Complete modeling environment for your materials discovery

MS Transport

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

OPLS4 & OPLS5 Force Field

A modern, comprehensive force field for accurate molecular simulations

Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Materials Science Publication

Band Gap and Reorganization Energy Prediction of Conducting Polymers by the Integration of Machine Learning and Density Functional Theory

Materials Science Publication

Advancing efficiency in deep-blue OLEDs: Exploring a machine learning–driven multiresonance TADF molecular design

Life Science Publication

Predicting the Release Mechanism of Amorphous Solid Dispersions: A Combination of Thermodynamic Modeling and In Silico Molecular Simulation

Materials Science Publication

Coarse-Grained Simulation of mRNA-Loaded Lipid Nanoparticle Self-Assembly

Materials Science Publication

Conformers influence on UV-absorbance of avobenzone

Materials Science Publication

Synthesis, computational studies and evaluation of benzisoxazole tethered 1,2,4-triazoles as anticancer and antimicrobial agents

Materials Science Publication

Nanoscale analysis of plastic contaminants migration in packaging materials and potential leaching into model food systems

Materials Science Publication

Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies

Materials Science Publication

Modified t-butyl in tetradentate platinum (II) complexes enables exceptional lifetime for blue-phosphorescent organic light-emitting diodes

Materials Science Publication

Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Training & Resources

Pharmaceutical Formulations Course

Molecular and periodic quantum mechanics, all- atom molecular dynamics, and coarse-grained approaches for studying active pharmaceutical ingredients and their formulations.

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Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.

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Other Resources