QSite
A high-performance QM/MM program
Overview
QSite is a multi-scale simulation tool that utilizes the QM/MM method, which combines the principles of quantum mechanics and molecular mechanics. It is designed to accurately predict the molecular configurations, energetics, and the electronic structures of a reactive system through quantum chemical treatment of atoms, providing crucial insights into reactive chemistry essential for understanding chemical transformation in the presence of intermolecular interactions. QSite is equally applicable for describing non-reacting chemical systems.
Key Capabilities
High performance
Outperforms other QM/MM programs because it takes advantage of Jaguar, long recognized as the industry leader in QM calculations.
Advanced technology
Provides an innovative approach to the QM/MM interface specifically addressing protein systems and interactions between QM and MM regions.
Transition metal convergence
Achieves a high degree of accuracy in metalloproteins thanks to Jaguar’s advanced capabilities; it reliably and efficiently converges to the correct ground state of transition metal containing systems.
Wavefunction choices
Offers different levels of theory to evaluate the QM region: Hartree Fock, DFT, and local MP2. This allows the user to choose the best balance between computational cost and accuracy.
Advanced calculation setup and analysis
Automatically applies special interface parameters, making it simple to set up calculations. Computed results, such as molecular orbitals and electron densities, can be visualized within Maestro.
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.
Jaguar
Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties
MS Mobility
Atomistic simulation and analysis of charge mobility in solid-state films of organic semiconductors
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