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[BIOVIA] Computational Chemist

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Functional Value

Enhancements to simulation tools and molecular dynamics analysis.

User Experience Value

In Discovery Studio Simulation users can run free-energy method protocols (MSLD and FEP), and QM-MM calculations. Improved performance of MSLD and CHARMM simulations. Enhanced protocols for MD trajectory analyses. Enhanced atom typing with simultaneous torsion fitting. Users can publish protein active site and method to Model Repository. Updated PharmaDB. Users can view molecular systems in Overlay mode in Molecular Design.

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Calculate relative binding free energies for multiple congeneric ligands in a single simulation with Multi-Site Lambda Dynamics.

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Analyze molecular dynamics simulations by clustering conformations.

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Switch between Overlay and Grid View to visualize and compare multiple related structure files

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