Schrödinger Suites 2022-4

Schrödinger Software Release 2022-4

FEP+
- Show user-friendly message when undefined stereochemical centers are introduced [2022-4]
- Improved usability of FEP+ group panel to manage protonation and tautomeric states ensemble - for more accurate ΔΔG predictions [2022-4]
Constant pH Simulations (Beta)
- Improved usability of constant pH simulations for protein pKa calculations with friendly outputs [2022-4}
Quantum Mechanics
- Calculate ESP charges for excited states under the TDDFT/TDA approximation [2022-4]
- Complete calculations faster with parallel Jaguar calculations on Windows [2022-4]
- New Workflow Action Menu to guide to next steps for Description Rigid/Relaxed scans [2022-4]
- Over 80 examples of Jaguar input files in documentation[2022-4]

Target Validation & Structure Enablement

Protein Preparation
- Significant speedup when opening the Protein Preparation Workflow interface on Windows [2022-4]
- Reduced verbosity of Protein Preparation Workflow log file by limiting irrelevant CCD bond assignment error notices [2022-4]
- Protein Reliability Report will generate TEST reflections on-the-fly, if not available in provided .cv file, and report RSCC values [2022-4]
- Updated PROPKA to (latest) version 3.4[2022-4]
Protein X-Ray Refinement
- Introduction of GlideXtal command line tool for automatic ligand fitting in crystallographic electron density maps [2022-4]
- PrimeX minimization is able to use structure factors in CIF format [2022-4]
- In Phenix/OPLS can now remove all entities clashing with crystal mates [2022-4]
- Phenix/OPLS is more robust to missing atoms in standard residues [2022-4]
Cryo-EM Model Refinement
- Beta GlideEM interface for ligand placement into cryo-electron density maps [2022-4]
- GlideEM now accepts gzipped (CCP4, MRC, MAP) files as input [2022-4]
Multiple Sequence Viewer/Editor
- Beta release of Protein Family Alignment and Annotation [2022-4]
. A new category named 'Family Feature Calculation' located in the 'Other Tasks'
. Menu exposes protein family alignment and annotation
. Supports kinase and GPCR Alignments
. Supports annotation of GPCR regions
- Dendrogram hover tooltip to display distance information[2022-4]
IFD-MD
- Membrane-bound IFD-MD tutorial[2022-4]
- Covalent ligand IFD-MD tutorial[2022-4]
Solubility FEP (Beta)
- Option to show solubility results in logS unit[2022-4]

Platform Environment

Maestro Graphical Interface
- Create and share custom visualization Presets[2022-4]
- Added support to mutate DNA/RNA to standard nucleobases[2022-4]
- New Workflow Action Menu to guide to next steps for Description Rigid/Relaxed scans[2022-4]
- First full release of the new 2D sketcher[2022-4]
- Get Going with Maestro Video Series added to Documentation[2022-4]
Workflows & Pipelining [KNIME Extensions]
- Includes the latest version of KNIME (v4.6.1)[2022-4]
- The number of matches can now be controlled in the Phase screening node [2022-4]
In LiveDesign:
- When deploying a model the suitable KNIME protocol is chosen automatically and the latest version of the protocol uploaded [2022-4]
- Distribution of calculations is controlled from the model admin page[2022-4]
- Model changes from the LiveDesign Admin page can be preserved when overwriting an existing model[2022-4]
- A new administration node to move, archive and unarchive models[2022-4]
Empirical and QM-based pKa Prediction
- Initial release of Epik 7, a new machine learning based application for fast pKa value and protonation state prediction [2022-4]
. Epik 7 can also produce a Description giving the populations of states as a function of pH
Desmond Molecular Dynamics
- In Trajectory Descriptions view Ramachandran Description of Protein Residues [2022-4]
AutoQSAR
- Added MACCs keys for ligand featurization in DeepAutoQSAR [2022-4]
- Include ElasticNetCV model (strongly l1/l2 regularized linear regression) in DeepAutoQSAR hyper-parameter optimization [2022-4]
- New DeepAutoQSAR command line utility for greater ease-of-use[2022-4]
Semi-Empirical Quantum Mechanics
- GFN2-xTB method now available in the Semiempirical Module panel[2022-4]

Schrödinger Softwareprovide accurate, reliable, and high performance computational technology to solve real-world problems in life science research. It can be used to build, edit, run and analyse molecules. The Schrödinger-Suite of applications have a graphical user interface called Maestro. Using the Maestro you can prepare your structure for refinement. The following products are available: CombiClide, ConfGen, Core Hopping, Desmond, Epik, Glide, Glide, Impact, Jaguar ( high-performance ab initio package), Liaison, LigPrep, MacroModel, MCPRO+, Phase, Prime, PrimeX, QikProp, QSite, Semi-Empirical, SiteMap, and Strike.

Schrödinger Release - New Features 2022-4

Schrödinger, LLCprovides scientific software solutions and services for life sciences and materials research, as well as academic, government, and non-profit institutions around the world. It offers small-molecule drug discovery, biologics, materials science, and discovery informatics solutions; and PyMOL, a 3D molecular visualization solution. The company was founded in 1990 and is based in Portland, Oregon with operations in the United States, Europe, Japan, and India.





Schrödinger Suites 2022-4 Fast Download
Schrödinger Suites 2022-4 Full Download