• One-click deletion of empty project table columns: A single menu action instantly removes all empty property columns from the entire Project Table, decluttering the workspace to allow a clearer focus on relevant data.
  
• "Select Entries in Table" from workspace right-click menu: Right-clicking any atom in the Workspace instantly locates and selects its corresponding entry in the Project Table, eliminating the need for manual searching in large projects.
  
• Maestro Assistant (Beta) enhancements: Maestro Assistant is now more interactive with the addition of a command history, copy-to-clipboard functionality, clearer mode notifications, and a streamlined feedback system.
  

• Enable separate solvent and complex hot atom rules including None
  
• Enable sampling between OPLS4 and OPLS5 with the new Force Field version parameter
  

• Predict optical rotation as a function of wavelength
  
• Added support for 18 new double hybrid functionals
  
• Faster simulations with optimized CPU assignments for unbalanced batch jobs and workflows
  
• Employ QRNN, MPNICE and UMA MLFFs from Jaguar interfaces
  

• Interactive Core Hopping: A new Core Swap workflow supports non-ring cores and enables true core hopping transformations, allowing for the exploration of diverse chemical space directly within an interactive design environment.
  
• Manual attachment point selection for macrocyclization: The newly renamed Macrocyclization workflow allows for the interactive selection of attachment points, providing precise chemical control that focuses linker enumeration on synthetically relevant designs.
  

• Optionally build linkers between the two warheads in both directions when using the "Linkers only" option in the Generate Degrader Ternary Complexes interface
  
• Prioritize ternary complexes for linker design with a new interface to score degrader ternary complexes powered by a validated Metadynamics-based workflow (beta)
  

• New Learning Path: T Cell Receptor Engineering
  
• New Tutorial: Enzyme Engineering with BioLuminate
  
• Updated Tutorial: Validating a Protein Free Energy Perturbation Model for Thermostability Predictions for Single Point Mutations (previously "Obtaining Protein Free Energy Perturbation Thermostability Predictions for Single Point Mutations")
  
• Updated Tutorial: Improving the Thermostability of T4 Lysozyme Using Protein FEP+ Guided Design (previously "Introduction to Protein Thermostability Prediction using Protein FEP+")
  
• Updated Tutorial: Ligand Binding Pose Generation for FEP+ (previously Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking)
  
• Updated Tutorial: Structure-Based Virtual Screening using Glide
  

• Predict T-Cell Receptor structures using TCRBuilder2 through Maestro (full release)
  
• Improved ability to visualize sequences before and after CDR grafting in Antibody Humanization Panel by replacing the pop-up sequence viewer with the MSV
  
• Streamlined visualization and plotting of mutation results by updating the mutations chart in the residue scanning results viewer interface
  
• Simpler analysis in the Residue Scanning Viewer by synchronization between chart and table
  
• In MM-GBSA Residue Scanning Viewer interface choose properties to plot on both axis, eg. plot affinity on x and stability on y-axis
  
• Easier setup of MM-GBSA Residue Scanning calculations through synchronization of selection between workspace and table, automatic fit-on selection, and ability to toggle visibility of select columns in property table
  
• New ASPmax protein descriptor capturing the maximum average surface property for aggregation propensity prediction (command line)
  

• (+DEFECT_FORMATION_ENERGY) Defect Correction: Workflow solution to compute the defect formation energy
  
• Upgrade to Quantum ESPRESSO 7.5
  
• Support for 3-body dispersion correction
  
• Visualization of d-band center
  
• Support for finite displacement phonon calculations
  
• Reduced disk space usage for phonon calculations
  
• Option to set self-consistency threshold for phonons
  

• Desorption Enumeration: Active entry shown in the workspace
  
• Desorption Enumeration: Support for enumerating associate desorption products
  

• Option to calculate the degree of selectivity control
  
• Option to plot degree of rate control per species
  
• Option to set pressure schedule per species
  
• Setup for transition state lateness parameter to define lateral interactions
  
• Setup for adsorbate-adsorbate interactions via lateral scaling parameter
  
• Support for saving and loading reaction network files
  
• Support for simplified reaction entry using plain text
  
• Support for loading a microkinetic model from a workspace entry
  
• Support for plotting x-axis in log scale from the viewer panel
  
• User control over absolute and relative error tolerances
  
• Number of unphysical MKM steps displayed in viewer panel
  

• Nanoreactor: Option to set spin for the final state of elementary reactions
  
• Nanoreactor: Refined setup for metadynamics cavity radius scaled from 0.1 to 1.0
  
• Nanoreactor: Product chemistry filtered by refined DFT or MLFF
  
• Nanoreactor: Reactant energy marked in the elementary reaction network mode
  
• Nanoreactor: Support for MLFF (UMA) energy refinement for open shell systems
  
• Reaction Network Profiler: Option to sort conformers from refined energy
  

• Expanded support for MLFF selections in QM- and MD-based workflow solutions
  
• UMA (developed by Meta Platforms Inc.) added as MLFF option in QM-based workflows
  
• (+ENABLE_GRPC_MLFF_DESMOND) UMA (developed by Meta Platforms Inc.) added as MLFF option in MD-based workflows
  

• Ionic Conductivity: Workflow solution to predict ionic conductivity in liquid electrolyte systems
  
• Viscosity: Option to turn off the SHAKE algorithm (command line)
  
• Viscosity: Support for MLFF
  

• Coarse-grained Mapping: Consistent, reusable names for sugar particles
  
• Coarse-grained Mapping: Improved restraint visualization
  
• Coarse-grained Mapping: MARTINI mapping of proteins
  
• Coarse-grained Mapping: MARTINI mapping of monosaccharides
  
• Coarse-grained Mapping: MARTINI mapping of cholesterol
  
• Coarse-grained Mapping: All-atom CMS created as input for CG FF Builder
  
• Coarse-Grained Mapping: Enhanced precision for SMARTS patterns to improve mapping and force field parameter reusability
  
• Coarse-Grained Mapping: Improved UX for the reuse of existing particle types
  
• Coarse-Grained Mapping: Visualization of the mapped system in the workspace
  
• Coarse-Grained Mapping: Use of antifreeze water molecules set by default
  
• CG FF Builder: NpT set as the default ensemble for MARTINI simulations
  
• CG FF Builder: Option to keep proteins rigid during the model building stage
  
• CG FF Builder: Option to set the masses to standard MARTINI particle types
  
• CG FF Builder: Mapping of a small ion-water cluster to a single MARTINI particle
  
• CG FF Builder: Support for the reuse of CG particle types with identical names
  
• CG FF Builder: Support for loading CG mapping output as input
  

• Complex Bilayer: Model building solution for complex / multi-component bilayers of molecular materials including protein-based membranes
  
• Membrane Analysis: Workflow solution to analyze membrane structural features
  

• Formulation ML: Support for parallel training and predictions of multiple models
  
• Formulation ML Optimization: Improved UX for loading models
  
• Formulation ML Optimization: Option to select random optimization for models
  
• Formulation ML Optimization: Option to stop optimization prior to convergence
  
• Formulation ML Optimization: Option for cost optimization
  
• Formulation ML Optimization: Support for composition constraints with Bayesian optimization
  
• ML Model Manager: Option to export and update descriptors for ingredients
  
• ML Model Manager: Automatic selection for the newly loaded model
  
• ML Model Manager: Access for model names to be edited by user
  
• ML Model Manager: Option to estimate MPO scores on model predictions
  

• OLED Device ML: Advanced options for model training
  
• OLED Device ML: Option to export the training set data
  
• OLED Device ML: Support for parallel training and predictions of multiple models
  
• OLED Device ML: Option to use molecular model predictions as descriptors
  

• Maestro: Job Monitor to display the cause of failures for failed jobs
  
• Maestro: Ribbon style enabled in the workspace for protein representations
  

• Complex Builder: Option to turn on/off IUPAC name assignment for ligands
  
• Complex Builder: Support for building dimers with an atom bridging two metals
  
• Disordered System: Preservation of protein residue information by default
  
• Disordered System: Option to set the system size by the total number of atoms
  
• Materials Science Panel Explorer: GUI to search and list panels by the application, method, chemistry, and product of interest
  
• Meta Workflows: Matched settings for the Brownie stage with the MD Multistage
  
• Optoelectronic Device Designer: Option to import materials data from a file
  
• Optoelectronic Device Designer: Option to export materials and device data
  
• Optoelectronic Device Designer: Option to remove materials from the database
  
• Optoelectronic Device Designer: Plot for numerical energy levels
  
• Optoelectronic Device Designer: Plot for numerical layer thicknesses
  
• Solvate System: Option to specify particle radii for coarse-grained models
  
• Solvate System, Structured Liquid GUI: (+MATSCI_PACKMOL_PBC) Periodic boundary conditions retained when building structures
  

• Cluster Analysis: (+CLUSTER_DENSITY_PROFILE) Radial density profile for clusters
  
• Evaporation: Support for MLFF
  
• Evaporation: Setup for evaporation zone in radial distance from center of mass
  
• Polymer Crosslink: (+POLYMER_CROSSLINK_MODES) Option to select fast crosslinking mode
  
• Thin Plane Shear: Support for MLFF
  
• Thin Plane Shear: Option to use custom MLFF
  
• Umbrella Sampling: User control over potential of mean force (PMF) calculations
  
• Umbrella Sampling: Visualization of probability distribution overlap matrix
  
• Visualize Restraints: Visualization of multiple restraints
  

• Adsorption Site Finder: Support for MLFF
  
• Bond and Ligand Dissociation: Support for MLFF
  
• QM Multistage: Support for MLFF selection on the Theory tab
  
• Optoelectronic Film Properties: Advanced transition dipole moment analysis with distributions over angle, distance, and depth
  
• Probe Grid Scan: VdW radius used as atomic radius for metal atoms
  
• Probe Grid Scan: Support for scanning open shell systems using MLFF (UMA)
  

• New Tutorial: Simulating Complex Protein Solutions
  
• New Tutorial: Creating a Coarse-Grained Model for Protein Formulations
  
• New Tutorial: Building and Analyzing a Complex Lipid Bilayer and Embedding a Membrane Protein
  
• New Tutorial: Ionic Conductivity
  
• New Tutorial: Optimizing Viscosity and Cost in Formulations with Missing Structural Data
  
• New Tutorial: Locating Adsorption Sites on Surfaces
  
• Updated Tutorial: Atomic Layer Deposition
  
• Updated Tutorial: Microkinetic Modeling
  
• Quick Reference Sheet: Materials Science Panel Explorer
  

• New Learning Path: T Cell Receptor Engineering
  
• New Tutorial: Enzyme Engineering with BioLuminate
  
• Updated Tutorial: Validating a Protein Free Energy Perturbation Model for Thermostability Predictions for Single Point Mutations (previously "Obtaining Protein Free Energy Perturbation Thermostability Predictions for Single Point Mutations")
  
• Updated Tutorial: Improving the Thermostability of T4 Lysozyme Using Protein FEP+ Guided Design (previously "Introduction to Protein Thermostability Prediction using Protein FEP+")
  
• Updated Tutorial: Ligand Binding Pose Generation for FEP+ (previously Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking)
  
• Updated Tutorial: Structure-Based Virtual Screening using Glide
  

• New Tutorial: Simulating Complex Protein Solutions
  
• New Tutorial: Creating a Coarse-Grained Model for Protein Formulations
  
• New Tutorial: Building and Analyzing a Complex Lipid Bilayer and Embedding a Membrane Protein
  
• New Tutorial: Ionic Conductivity
  
• New Tutorial: Optimizing Viscosity and Cost in Formulations with Missing Structural Data
  
• New Tutorial: Locating Adsorption Sites on Surfaces
  
• Updated Tutorial: Atomic Layer Deposition
  
• Updated Tutorial: Microkinetic Modeling
  
• Quick Reference Sheet: Materials Science Panel Explorer
  

Idézet:A kódrészlet megtekintéséhez be kell jelentkezned, vagy nincs jogosultságod a tartalom megtekintéséhez.

Idézet:A kódrészlet megtekintéséhez be kell jelentkezned, vagy nincs jogosultságod a tartalom megtekintéséhez.

Idézet:A kódrészlet megtekintéséhez be kell jelentkezned, vagy nincs jogosultságod a tartalom megtekintéséhez.