Schrodinger Workstations

Schrodinger Workstations offers world class molecular modeling, drug design, and materials science software at your fingertips. Desmond High-performance molecular dynamics simulations it combined speed and accuracy make possible long time scale molecular dynamics simulations, allowing users to examine events of great biological and pharmaceutical importance. Seamlessly integrated with Maestro, Desmond provides comprehensive setup, simulation, and analysis tools.

With the latest graphics processing unit (GPU) technology implemented in Desmond, MD simulation can run up to 200 times faster than on CPU, which can bring up the time scale of interest by orders of magnitude.

FEP+ High-performance free energy calculations for drug discovery FEP+ combines an exceptionally accurate force field (OPLS3e) with improved sampling algorithms that exploit the high performance of GPUs to deliver binding free energies with unprecedented accuracy, providing significant value to structure-enabled drug discovery projects. Thanks to recent advances in force fields and sampling algorithms, coupled with the availability of low-cost parallel computing, free energy calculations can now yield meaningful comparisons with experimental binding affinities. The confluence of these advances is allowing in silico simulations to contribute to real-life drug discovery efforts by providing better synthesis decisions during lead optimization.

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