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Schrödinger Release - New Features 2024-3
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• Full release of the OPLS5 polarizable small molecule force field
• New Lambda Dynamics-enhanced protein residue mutation FEP+ to rapidly identify high quality protein variants (Beta)
• New Unbinding Kinetics workflow in Desmond for gaining insights into drug-target residence time (Beta)
• Expanded DNA/RNA modeling toolkit
• Automated parametrization for coarse-grained simulations
• Machine learning prediction for water solubility
• Singlet-exciton energy transfer (SEET) predictions
• Improvements to machine learning for materials formulations
• New implicit solvation model for quantum chemistry
• New histogram in MS Maestro
• New Lambda Dynamics-enhanced protein residue mutation FEP+ to rapidly identify high quality protein variants (Beta)
• New Unbinding Kinetics workflow in Desmond for gaining insights into drug-target residence time (Beta)
• Expanded DNA/RNA modeling toolkit
• Automated parametrization for coarse-grained simulations
• Machine learning prediction for water solubility
• Singlet-exciton energy transfer (SEET) predictions
• Improvements to machine learning for materials formulations
• New implicit solvation model for quantum chemistry
• New histogram in MS Maestro