New Features
Software Releases
Software Releases
Maestro Graphical Interface
- 2D Grid View easier to use and more like LiveDesign's tile view [2019-4]
- Align ligand in a congeneric series by MCS
- Reorder tiles by drag-and-drop
- Improved export to image and pdf capability
- View in single structure or grid view
- Display atom properties
- Added support to play trajectory with a second included entry [2019-4]
- Improved functionality for "color by atom property" [2019-4]
- Improved behavior to duplicate only entries in (multiple) selected groups [2019-4]
- Improved rendering of thousands of H-bond markers [2019-4]
- Faster trajectory playback with ligand-receptor contacts [2019-4]
- Faster startup time with network licenses [2019-4]
- Faster importing of structures from many single Maestro files [2019-4]
- Faster importing of structures containing many surfaces [2019-4]
- Faster generation of Workspace labels [2019-4]
OPLS3e Force Field
- Intracyclic torsion fitting added to the FFBuilder [2019-4]
FEP+
- Easily upload FEP Models to LiveDesign [2019-4]
- Optionally compute relative solvation free energy from the interface [2019-4]
- Greater control of Workspace and Project Table synchronization with the FEP+ interface [2019-4]
- Toggle workspace synchronization on/off
- Toggle cleaning project table on/off when FEP+ panel is closed
- SID Edge Analysis: Scale y-axis torsion plots to a single value [2019-4]
- Ability to move columns in the Analysis tab [2019-4]
- fmp2exce.py script outputs edge descriptors [2019-4]
Protein FEP
- Analyze protein FEP results in FEP+ Panel [2019-4]
- Access to trajectories
- Edge descriptors
- Support mutations starting from Non-Canonical Amino Acid (NCAA) [2019-4]
Molecular Dynamics
- Interactive Trajectory Plots beta release [2019-4]
- Easily perform trajectory analysis of structural measurements and descriptors (Distance, Angle, Torsions, RMSD, Radius of Gyration, Solvent Exposed Surface Area, Molecular Surface Area, Polar Surface Area)
- Trajectory analysis script -- trj_essential_dynamics.py [2019-4]
Mixed Solvent MD (MxMD)
- Added 28 co-solvent probes for a total of 31 included co-solvent probes [2019-4]
Ligand Docking
- Load ligands from Workspace in Interactive Pose Prediction panel [2019-4]
Induced Fit Docking
- Beta release of IFD-MD to more accurately predict protein-ligand complex structures including induced fit effects [2019-4]
Shape Screening
- Added similarity normalization to Maximum (default), Minimum, Query structure, and Screen structure to GPU Similarity [2019-4]
- Select one or more probes to screen against from Workspace or selected entries [2019-4]
Enumeration
- Add REOS and PAINS filters to PathFinder and Reaction-Based Enumeration [2019-4]
Quantum Mechanics
- Predict and visualize Electronic Circular Dichroism and Vibrational Circular Dichroism spectra from Circular Dichroism panel [2019-4]
- An algorithm to match computed and experimental VCD spectra [2019-4]
- The workflow vcd.py outputs a conformationally averaged VCD spectrum automatically [2019-4]
- The scripts hydrogen_bond.py and counterpoise.py can now be applied to charged and open-shell molecules [2019-4]
- CPHF calculations can be run several times faster due to a more efficient parallelization [2019-4]
- Quasiharmonic approximation for treatment of low vibrational frequencies is available via the Jaguar keyword quasi_harmonic_thresh [2019-4]
- A utility for post-processing thermochemical results is available on the command line [2019-4]
- The PolX basis set is available [2019-4]
- The custom MIDIXL basis set for optoelectronic calculations is available [2019-4]
- def2 analytical basis sets now support ECPs [2019-4]
Workflows & Pipelining
- Includes the latest version of KNIME (v4.0.1) [2019-4]
- New Batch test node [2019-4]
- The Upload to Live Design node can update an existing model and supports workflows with molecule output [2019-4]
- The FEP+ reader node reports health information [2019-4]
- The KNIME-Maestro connector node runs in batch [2019-4]