• New Welcome Screen on startup provides quick access to common tasks such as creating and opening projects and importing structures
  
• Modernized and streamlined Project Table for enhanced usability
  

• Improved minimization protocol to support broader coverage of biological and chemical systems
  
• Produce more reliable prepared structures by expanded coverage of equivalent tautomeric ligand states
  
• More easily view serious structural issues by filtering diagnostic reports with a severity threshold
  
• New 'Missing Atom' tab on the Diagnostics panel enables select sidechain and loop modeling
  

• New FEP+ Pose Builder workflow for automatically generating high-quality ligand alignments (Beta): Generate FEP-ready poses faster and run FEP+ at scale with an automated workflow designed for unbiased selection and robust atom-mapping
  
• Ability to read and write FEP+ Protocol files directly in the FEP+ Panel
  
• Improved Classification matrix styling
  
• Kendall's tau statistic added to the statistical metrics reported
  
• Improvements to exported FEP+ data in csv/xls formats
  
• Added 'None' as a new Hot Atom Rule
  

• Sharply reduced compute resources to run default workflow by shrinking initial simulation times to 0.5 ns and extended times to 10 ns
  
• Seamless interconnection as FEP+ Panel can now Read/Write Protocol Builder files
  
• Bias the selection of protocols to extend including compute efficiency via Pareto analysis (command line only)
  
• Added support for covalently bound ligands
  
• Ability to optionally sample charge states of GLU, ASP, LYS, ARG, and CYS in protocol optimization
  

• New R-group Similarity score feature to focus ideation around compounds of interest
  
• New Design Rationale capability to improve ADME endpoints with respect to reference ligands
  

• Augmented AI/ML capabilities for biologics with machine learning-based T-Cell Receptor (TCR) structure prediction (Beta): Perform high throughput structure prediction and large scale modeling of TCRs with the ImmuneBuilder deep learning model and Prime
  
• New Macromolecular Pose Filtering panel to filter native or near native poses from an ensemble of complexes using experimental data such as HDX-MS
  

• Machine Learning Property: Updates to existing models
  
• Machine Learning Property: Prediction of triplet reorganization energy
  
• Machine Learning Property: Prediction of S1-to-T1 energy gap (∆EST)
  
• Machine Learning Property: Predictions from the interactive mode automatically added to the Project Table
  
• MLFF Calculations (Beta): Single-point energy and geometry optimization tool using Schrödinger's latest machine-learned force fields
  

• Formulation ML: Support for custom ingredient descriptors
  
• Formulation ML: Support for creating models using multiple CPUs in parallel
  
• Formulation ML: Support for setting mixtures as individual components
  
• Formulation ML Optimization: Workflow solution to optimize materials formulations
  

• OLED Device ML: Workflow solution to predict OLED device performance
  
• Optoelectronic Device Designer: Use ML OLED device models to predict performance
  

• Automated CG Mapping: (+AUTOMAPPING_MARTINI_PROTEIN) Support for proteins in automated mapping and parameterization for Martini
  
• Automated CG Mapping: Accurate mapping for carbohydrate systems
  
• Improved threshold for momentum errors in CGMD simulations
  
• CG FF Builder: Parameters for water-water interactions fixed by default
  

• Reaction Network category created under the Materials task menu
  
• Reaction Workflow renamed to Reaction Network Profiler
  
• Auto Reaction Workflow renamed to Reaction Network Enumeration Profiler
  
• Reaction Network Profiler: Option to run conformational search using CREST
  
• Reaction Network Profiler: Conformational search included in restarts (command line)
  
• Nanoreactor: Option to screen products by energy relative to reactant state
  
• Nanoreactor: (+ELEMENTARY_REACTION_NETWORK) Support for the Elementary Reaction Network workflow
  

• Solid Electrolyte Interphase: Option to block intramolecular reactions (command line)
  
• Solid Electrolyte Interphase: Option to use DFT charges for new species
  

• Adsorption Enumeration: Access to workflow assessing reactive adsorption
  
• Desorption Enumeration: Workflow solution for assessing desorption of multiple molecules
  

• Structured Liquid: Automatic standardization of custom lipids
  
• Polymer: Improved dihedral setups for multiple shortest-length backbones
  
• Organometallic Conformational Search: Option to run conformational search using CREST
  

• Evaporation: Option to export the results as CSV file
  
• MD Multistage: Center of mass motion removed for coarse-grained systems
  
• Thermophysical Properties: Option to save trajectory energy file
  
• Umbrella Sampling (Beta): Workflow solution for umbrella sampling of membranes
  

• Adsorption Energy: Support for reactive adsorption and desorption energies
  
• Adsorption Energy: Improved assessment of entropy loss during the adsorption
  
• Bond and Ligand Dissociation: Option to set product charges from formal atomic charges
  
• Bond and Ligand Dissociation: Support for PCM and SMD solvent models
  
• Bond and Ligand Dissociation: Improved 2D visualization of charges and radicals in product fragments
  
• Crest: UI for semiempirical QM based conformational search using CREST
  
• Optoelectronic Film Properties: Support for multiple reorganization energies as input for computing intersystem crossing (ISC) rate
  
• Optoelectronic Film Properties Viewer: Support for user-input reorganization energies to instantly re-evaluate SEET rate
  
• Thermochemistry Viewer: Support for viewing reactive adsorption and desorption energies
  
• Trajectory Density Analysis: Improved naming scheme for atom groups
  

• New tutorial: Exploring Protein Binding Sites with Mixed-Solvent Molecular Dynamics
  
• New tutorial: Introduction to T-Cell Receptor Modeling with BioLuminate
  
• Updated tutorial: Antibody Visualization and Modeling in BioLuminate
  
• Updated tutorial: Peptide Modeling with BioLuminate
  
• Updated tutorial: Target Analysis with SiteMap and WaterMap
  
• New QRS: Structure Reliability Report
  
• New QRS: Custom Reactions for Covalent Docking
  
• New QRS: Mixed-Solvent Molecular Dynamics
  
• Updated QRS: GlideWS Model Generation
  
• Updated QRS: MM-GBSA Residue Scanning
  

• New Tutorial: Umbrella Sampling
  
• New Tutorial: Crystal Structure Prediction
  
• New Tutorial: Optimization of Formulations Using Machine Learning
  
• New Tutorial: Machine Learning for OLED Device Design
  
• New Tutorial: Nanoemulsions with Automated DPD Parameterization
  
• New Tutorial: Applied Machine Learning for Formulations
  
• Updated Tutorial: Atomic Layer Deposition
  
• Updated Tutorial: Design of Asymmetric Catalysts with Reaction Network Enumeration Profiler (previously AutoRXNWF)
  
• Updated Tutorial: Machine Learning Property Prediction
  
• New QRS: CREST
  
• New QRS: Microkinetics Deposition Analysis
  

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