New Features
Software Releases
Software Releases
Quantum Mechanics
- Molecular orbital coefficients are printed in the canonical orbital space via new keyword ip108 [2021-1]
- Automatically align theoretical and experimental vibrational circular dichroism (VCD) spectra in the Spectrum Plot panel [2021-1]
- New basis sets d-aug-cc-pvdz/tz and t-aug-cc-pvdz/tz [2021-1]
- New DFT functionals GLYP, revTPSS, revTPSSh, SOGGA11-X, KT2, MGGA-MS0, MGGA-MS1, MGGA-MS2, MGGA-MS2h, and ωB97M-V [2021-1]
Multiple Sequence Viewer
- Read and display custom 1-letter codes from non-standard amino acid libraries [2021-1]
- Finer control of structure alignment via mapping to specific reference chains [2021-1]
- In Dendrogram interface choose desired resolution and export/save image to .pdf and .png formats [2021-1]
Solubility FEP (Beta)
- Predict the relative solubility of different crystalline morphologies [2021-1]
Ligand Alignment
- Save and load ligand alignment interface settings to speed setup of common experiments [2021-1]
- Automatically align macrocycles using a novel tugging-based approach [2021-1]
Ligand Designer
- Support for non-protein binding sites such as RNA-ligand complexes [2021-1]
- Access the R-Group Creator panel to create custom R-Group libraries [2021-1]
- Up to 7x faster Growth Space performance [2021-1]
Protein FEP
- Analyze multi-site protein residue mutations from the FEP+ Panel [2021-1]
Pharmacophore Modeling
- Perceive pharmacophore features from complex structures and e-pharmacophores when complexes include DNA or RNA [2021-1]
Maestro Graphical Interface
- Quickly select atoms in the Antibody-Antigen interface [2021-1]
- Support “Drag & Drop” into Maestro for all readable file formats (excluding Projects) [2021-1]
- Use the native file dialog on Windows for increased performance [2021-1]
Desmond Molecular Dynamics
- Perform protein and ligand RMSF Analyses in Trajectory Plots interface [2021-1]
Workflows & Pipelining
- KNIME in LiveDesign [2021-1]
- Free file name choice in the Extra file fields and other usability improvements in the two generic protocols
- Model description is updated from the workflow when deployed and models can be sorted by modification date on the admin page
- New LiveDesign model and protocol administration nodes
- Other nodes [2021-1]:
- Supports the latest version of KNIME (v4.3, but includes v4.1.3)
- Includes the biological unit and set the source in the Get PDB node
- The Jaguar minimization node runs on multiple CPUs
Induced Fit Docking
- Optionally specify additional residues in the binding pocket to be refined [2021-1]
CryoEM
- Run force field builder as part of a Phenix/OPLS refinement run [2021-1]
- Automated grid scanning of weights and B-factors [2021-1]
FEP+
- Analyze multi-site protein residue mutations from FEP+ Panel [2021-1]
- ABFEP Web services will now download FMP/FMPdb files with results [2021-1]
Ligand Docking
- Provide an estimate of the wall clock time to run the specified Active Learning Glide docking [2021-1]
Protein Preparation
- New Protein Preparation Workflow in Beta [2021-1]
Force Field
- Significantly improved parameters for charged groups and anisotropic treatment for sulfur in a new version of the force field, OPLS4 [2021-1]
Ligand Preparation and Conformation Generation
- Prepare ligands with up to 500 atoms through the interface [2021-1]