Software Suite Releases
Software Releases
Maestro Graphical Interface
- Modernized trajectory viewer with drastically improved performance [ 2018-3 ]
- Easily define and reuse atom selections using the Custom Set Editor to create complex expressions from a simple interface [ 2018-3 ]
- Better handling of display of non-polar hydrogens. It’s now easier to perform operations which don’t also redisplay the non-polar hydrogens. [ 2018-3 ]
- Import and copy/paste structures directly from Chemdraw [ 2018-3 ]
- Optionally don’t show contacts for atoms involved in a salt bridge [ 2018-3 ]
- Better support for Cryo EM maps [ 2018-3 ]
- Can now edit cells in the Project Table without losing the selection [ 2018-3 ]
- Performance improvements (6x) for including structures with many molecules [ 2018-3 ]
- Faster building with single key shortcuts to set element [ 2018-3 ]
- Correctly remove hydrogens when incrementing bond order [ 2018-3 ]
- Do not minimize locked entries when minimizing the entire Workspace [ 2018-3 ]
- Improved quality for saving images with transparent surfaces [ 2018-3 ]
- Better geometry for structures when fusing cyclohexane rings [ 2018-3 ]
- Preference to display full path to project in the main window [ 2018-3 ]
FEP+
- Predict ligand solubility via FEP including Web Services support [ 2018-3 ]
- Several usability improvements to the FEP+ Panel [ 2018-3 ]
- Show property legend in the Map tab
- Display the error distribution histogram and easily print a comprehensive PDF report with statistics, plots and their descriptions
- Load trajectories from quick view and from Analysis tab
- Optionally visualize trajectories from the solvent leg of the FEP perturbation
- Several improvements in the analysis tab:
- Pop out FEP Edge Reports in a separate panel
- Added Solubility ddG/Error column
- Protein FEP [ 2018-3 ]
- Allow charged residue mutations
- Allow mutation to and from proline for ligand selectivity and protein-protein binding (core hopping)
Covalent Ligand Docking
- Support accurate macrocycle conformational sampling in covalent docking [ 2018-3 ]
- Employ maximum common substructure constraints in covalent docking [ 2018-3 ]
Molecular Dynamics
- Modernized trajectory viewer with drastically improved performance [ 2018-3 ]
- Setup, execute, and qualitatively analyze mixed solvent MD calculations [ 2018-3 ]
Ligand Docking
- Added color ramp to per-residue energies visualized in pose viewer [ 2018-3 ]
Macrocycles
- Added support for user-provided custom charges in macrocycle conformational sampling [ 2018-3 ]
- Support accurate macrocycle conformational sampling in covalent docking [ 2018-3 ]
Enumeration
- Enumerate R-Groups across double and triple bonds [ 2018-3 ]
- View and modify reaction SMARTS for each reaction in the PathFinder and Reaction-Based Enumeration workflow [ 2018-3 ]
- Filter reactants and products in Reaction-Based Enumeration workflow by one or more SMARTS pattern [ 2018-3 ]
- Filter reaction paths in PathFinder by reaction titles, reagents, or reaction descriptions [ 2018-3 ]
- Reuse custom reactions with import/export [ 2018-3 ]
- Added isosteric transformations broadening number of paths available in PathFinder [ 2018-3 ]
Empirical and QM-based pKa Prediction
- Jaguar pKa atoms can now be selected by specifying SMARTS patterns in Maestro [ 2018-3 ]
- Switched default functional for Jaguar panels with a Theory tab to B3LYP-D3. It is more accurate with equivalent speed than the previous B3LYP default and is actively used by the research community [ 2018-3 ]
Quantum Mechanics
- Added CPCM solvation model [ 2018-3 ]
Workflows & Pipelining
- Includes the latest version of KNIME (v3.6.0) except on Mac because of the size increase [ 2018-3 ]
- New LiveDesign import and export nodes [ 2018-3 ]
- New Jobcontrol node [ 2018-3 ]
- The Shape Screening node optionally reports only the hit list [ 2018-3 ]
- The Reaction-Based Enumeration node is more robust [ 2018-3 ]