• Improved diversity of top scoring ligands in Active Learning ABFEP by using 3D features extracted from Glide poses in ML model building
  
• Researchers can now specify different batch sizes and selection rules to exploit or explore for each iteration in Active Learning simulations
  

• View trajectories and structural output from FEP+ Residue Scans in the FEP+ interface
  
• Rationalize key interactions in ligand binding using per-contact residue interaction energy analysis which is new for ABFEP
  
• Easily identify disconnected sub-maps in a busy FEP map
  

• Automatically enumerate and cyclize peptide sequences from FASTA files with the new cyclize_peptide.py script
  
• Ring template generation for Glide macrocycle docking with bespoke parameters is now automated by the macrocycle_template_gen.py script
  
• An updated macrocycle_sample.py script with greater control of sampling options and a new receptor-aware macrocycle sampling algorithm that includes surrounding receptor atoms to restrict conformational search space
  

• Improved handling of ring nitrogen atom substituents during ring template conformation generation
  
• tug_align.py now supports 2D ligand files as inputs
  
• tug_align.py exposes several new command-line options that allow finer control of the alignment convergence criteria which are useful in reducing convergence times for large molecules such as cyclic peptides
  

• Completely rewritten MMGBSA Residue Scanning backend that is more reliable and has improved support for a wider variety of non-standard amino acids and mutation of DNA/RNA
  
• New high-throughput, machine learning-based antibody and nanobody structure prediction with ImmuneBuilder. With throughput of about one minute per structure, it is suitable for batch modeling of thousands of structures
  
• Automatically identify and annotate for visualization TCR alpha and beta chains from a FASTA file (commandline run_tcr_modeling.py)
  
• Updated N-glycosylation PROSITE pattern that is less restrictive
  

• Workflow solution to calculate the defect energy
  
• Workflow action menu (WAM) for output from periodic DFT convergence test
  
• Support for setting total magnetization/charge for each structure
  
• Support for computing thermodynamic properties via dynmat.x (command line)
  
• Support for stopping an NEB calculation and returning intermediate structures
  

• Formulation ML: Option to control advanced settings
  
• Machine Learning Property: Skip structures outside the model scope
  
• Machine Learning Property: Prediction of singlet (S0) to triplet (T1) energy
  
• Machine Learning Property: Prediction of hole / electron reorganization energy
  
• Machine Learning Property: Prediction of orbital (HOMO / LUMO) energy
  
• Machine Learning Property: Updates to existing models
  

• Automated CG Mapping: Mapping MARTINI for speciality chemicals / polymers
  
• CG FF Builder: Support for exporting atomistic reference data
  

• Nanoreactor: Control over thermostat bath temperature
  
• Nanoreactor: Support for parallelization of xTB dynamics simulations
  
• Reaction Workflow: Support for the use of the xTB Hessian for transition states
  
• Reaction Workflow: Use of input conformers when conformation search fails
  
• Reaction Workflow: Improved SCF convergence for energy calculations
  

• Microkinetic Modeling: Improved speed/scalability by up to 2 orders of magnitude
  
• Microkinetic Modeling: Improved model for multiple catalysts / catalyst site types
  
• Microkinetic Modeling: Improved data visualization in the viewer
  
• Microkinetic Modeling: Job name shown in the viewer
  

• Solid Electrolyte Interphase: Improved subjob queuing coordination
  
• Solid Electrolyte Interphase: Support for constant pressure (NpT) simulations (command-line)
  

• GUI panel to digitally design, manage, and visualize OLED devices
  
• Single Complex: Improved UI for better usability
  
• Solvate System: Support for generating multiple configurations by random seeds
  

• Workflow solution to compute thin plane shear friction
  
• Barrier Potential for MD: Support for reading barrier information from entry
  
• Evaporation: Option to Description total number of molecules removed from the system
  
• Evaporation: Information tied to barriers (when applied) logged in the output
  
• Polymer Crosslink: Improved speed by efficient checking for ring spears
  
• Trajectory Density Analysis: Option to display multiple density depths
  
• Trajectory Density Analysis: Export option for 2D heat-map Description
  

• Workflow solution to Description phase diagrams based on energy
  
• Workflow solution to compute and analyze computational ellipsometry data
  
• QM Convergence Monitor: Easy access to the structure from the last step
  

• New tutorial: Automated Martini Fitting for Coarse-Grained Simulations
  
• New tutorial: Thin Shear
  
• New tutorial: Defect Energy Calculation
  
• New tutorial: Optoelectronics Device Designer
  
• New tutorial: Computational Ellipsometry
  
• New tutorial: Phase Diagrams
  
• New tutorial: Ab initio Molecular Dynamics Simulations of Li-ion Diffusion in Solid State Electrolytes
  
• Updated tutorial: Microkinetic Modeling
  
• Updated tutorial: Organometallic Complexes
  

• Extended support for biologics drug discovery: Synchronous selection between Sequence Viewer and 3D Visualizer, support for biologic entities in models which expect atomistic representation, and enhancements for handling non-canonical monomers throughout the application
  
• Data import performance improvements: Faster small molecule file import and large enumeration result import
  
• Enhanced formula capabilities: Support multiple value inputs to a formula and align multiple value outputs from a formula by experiment, lot, or pose
  

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