Schrödinger Suites 2022-4 Win Linux x64

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Schrödinger Suites 2022-4 | 17.2 Gb
Product:Schrödinger Suites
Version:2022-4
Supported Architectures:x64 or x86_64
Website Home Page :www.schrodinger.com
Languages Supported:english
System Requirements:Windows or Linux *
Size:17.2 Gb

The software developer Schrödinger continuously strive to develop scientific solutions that push the boundaries of molecular design and are delighted to share enhanced drug discovery and materials workflows in Schrödinger's 2022-4 software release.

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]

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