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[BIOVIA] Computational Chemist

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User Experience Value

In Discovery Studio Simulation, users will be able to run accelerated molecular dynamics with OpenMM molecular dynamics simulations, and type systems with OpenFF force fields. Users can calculate binding free energies with a new free energy perturbation protocol based on OpenFreeEnergy.

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Run faster molecular dynamics with the standard dynamics cascade with GPU acceleration using OpenMM

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Generate different FEP ligand network graphs for relative free energy perturbation calculations

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Calculate relative binding free energies using the OpenFE framework

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