Desmond
High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy
Understand and predict key properties of systems with fast, accurate molecular dynamics
Desmond is a GPU-powered high-performance molecular dynamics (MD) engine for simulating biological systems such as small protein, viral capsids, protein-ligand complexes, small molecules in mixed solvents, organic solids, and synthetic macromolecular complexes.
Benefits of Desmond
GPU-accelerated perfomance
Achieves exceptional throughput on commodity Linux clusters with both typical and high-end networks and improves computing speed by 100x on general-purpose GPU (GPGPU) compared to single CPU
Superior accuracy
Constructed with a focus on numerical accuracy, stability, and rigor, Desmond’s performance enables the simulation of large-scale features of nanometer to micron size over time scales of picoseconds to microseconds
Trusted energetics
Provides a robust framework for the calculation of energies and forces for atomistic force field models and is compatible with chemistries commonly used in biomolecular research
Realistic simulations
Performs explicit solvent simulations with periodic boundary conditions using simulation boxes with careful attention to the calculation of long-range electrostatics, and can be used to model protein and nucleic acid systems with explicit lipid membranes
Easy-to-use interface
Provides intelligent default settings and allows for rapid setup of computational experiments in an intuitive interface, while supporting automated simulation setup including system building, analysis tools, and force field assignment
Powerful analysis tools
Enables visualization and examination of computed results within the same Maestro modeling environment that connects to a comprehensive suite of modeling tools from quantum mechanics to machine learning
Applications
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Mixed Solvent Molecular Dynamics (MxMD)
Improved cryptic pocket identification through enhanced sampling. Leverage MxMD with our new interface for simplified setup, analysis, and customizable visualization of cryptic binding pockets on protein surfaces.
Unbinding Kinetics
Characterize ligand-receptor interactions with unbinding kinetics analysis. Visualize unbinding pathways using enhanced sampling methods to identify and optimize promising lead compounds based on their dissociation rates.
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.
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
OPLS4 & OPLS5 Force Field
A modern, comprehensive force field for accurate molecular simulations
IFD-MD
Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets
Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
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.
Other Resources