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Dec 31 2022

Schrödinger Suites 2022-4 WiN.Linux


Schrödinger Suites 2022-4 WiN.Linux

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Schrödinger Suites 2022-4 WiN.Linux | 16.72 GB | Language: English

[spoiler]
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]

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.

Schr̦dinger Release РNew 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.

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: 16.72 Gb

https://www.hostpic.org/images/2212310639350103.png
[/spoiler]

Homepage: https://www.schrodinger.com

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