Desmond for Materials Science

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

Desmond for Materials Science

Understand and predict key properties of materials with fast, accurate molecular dynamics

Desmond is a GPU-powered high-performance molecular dynamics (MD) engine for predicting bulk properties of materials, such as thermophysical properties, elastic constants, stress/strain relationships, diffusion coefficients, viscosity, persistence length, free energy of solvation, and more. Desmond also characterizes structure and properties in complex systems involving non-equilibrium systems as well as interfaces or self-assembled structures.

Comprehensive molecular dynamics capabilities

Speed time to market of new catalysts
Exceptional performance

Achieve exceptional throughput on commodity Linux clusters with both typical and high-end networks. Improve computing speed by 100x on general-purpose GPU (GPGPU) versus single CPU.

Superior accuracy
Superior accuracy

Constructed with a focus on numerical accuracy, stability, and rigor. Enables the simulation of large scale features of nanometers to micron size over time scales of picoseconds to microseconds.

Trusted energetics
Trusted energetics

Provides a robust framework for the calculation of energies and forces for atomistic and coarse grained force field models. Compatible with chemistries commonly used in both biomolecular and condensed-matter research.

Realistic simulations
Realistic simulations

Perform explicit solvent simulations with periodic boundary conditions using cubic, orthorhombic, truncated octahedron, rhombic dodecahedron, and arbitrary triclinic simulation boxes with careful attention to the efficient and accurate calculation of long-range electrostatics, and can be used to model explicit membrane systems, complex mixtures, polymers, and interfaces under various conditions.

Easy-to-use interface
Easy-to-use interface

Support automated simulation setup, including multistage MD simulations with built-in simulation protocols, prediction of equation of states (EOS) at multiple temperatures, and prediction of dynamic responses at non-equilibrium states. An intuitive interface provides intelligent default settings and allows for rapid setup of computational experiments. 

Powerful analysis tools
Powerful analysis tools

Visualize and examine computed results within the same MS Maestro modeling environment that connects to a comprehensive suite of modeling tools from quantum mechanics to machine learning.

Case Studies

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

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

Prediction of moisture adsorption and effects on amorphous starch

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

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
Pharmaceutical Formulations & Delivery
Energy Capture & Storage
Organic Electronics
Consumer Packaged Goods

Official NVIDIA Partner

Schrödinger has a strategic partnership with NVIDIA to optimize our computational drug discovery platform for NVIDIA GPU technology.

Documentation & Tutorials

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

Life Science Quick Reference Sheet

MxMD

Setting up and analyzing mixed-solvent MD simulations in a nutshell.

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

Umbrella Sampling

Learn to calculate the free energy profile for butanol permeation through a DMPC membrane using umbrella sampling.

Life Science Tutorial

Exploring Protein Binding Sites with Mixed-Solvent Molecular Dynamics

Identify and characterize binding sites with mixed solvent molecular dynamics.

Materials Science Tutorial

Thermal Conductivity

Learn to use the Thermal Conductivity Calculation and Results panels to calculate thermal conductivity.

Life Science Documentation

Learning Path: Computational Target Analysis

A structured overview of tools and workflows for analyzing and understanding the behavior of target proteins.

Life Science Tutorial

Protein pKa Prediction with Constant pH Molecular Dynamics

Determine pKa values and protonation states for protein residues.

Life Science Tutorial

Thin Plane Shear

Learn to calculate the thin plane shear viscosity and friction coefficient.

Materials Science Tutorial

Disordered System Building and Molecular Dynamics Multistage Workflows

Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.

Life Science Tutorial

Introduction to MD Simulations with Desmond

Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.

Related Products

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

Virtual Cluster

Secure, scalable environment for running simulations on the cloud

MS Maestro

Complete modeling environment for your materials discovery

OPLS4 & OPLS5 Force Field

A modern, comprehensive force field for accurate molecular simulations

MS CG

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

MS Morph

Efficient modeling tool for organic crystal habit prediction

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

Publications

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

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.

Materials Science White Paper

Machine-learned force fields for improved materials modeling

Materials Science Case Study

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

Materials Science Webinar

Cutting-Edge Cosmetics: Innovating for Sustainability with Machine Learning & Molecular Simulations

In this webinar, we explore the challenges chemists face, and how new approaches can help find solutions quicker.

Materials Science Case Study

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

Materials Science Case Study

Exploration and validation of polycyanurate thermoset crosslinking mechanisms

Materials Science Case Study

Prediction of moisture adsorption and effects on amorphous amylose starch

Materials Science Webinar

Battery Tech – Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials

In this webinar, we present an advanced digital chemistry platform for developing next-generation battery materials with improved properties.

Materials Science Webinar

Chinese: 利用原子尺度建模设计和发现下一代电池材料 | Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials

This webinar discussed how to drive the development of novel battery materials with molecular simulations.

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

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.