Schrodinger Suite 2023–4 Linux

Schrödinger Software Release 2023-4 - Date: November 2, 2023


Hit Identification & Virtual Screening

Ligand Preparation

Empirical and QM-based pKa Prediction
- Improved Lewis structure canonicalization in Epik [2023-4]

Binding Site & Structure Analysis

Desmond Molecular Dynamics
- Radial Distribution Function (RDF) Panel can now 'Group' sites by monomers [2023-4]
Mixed Solvent MD (MxMD)
- Added support for fragment-size probes [2023-4]

Target Validation & Structure Enablement

AlphaFold Download / Process
- Added support for processing AlphaFold2 models and PAE files created through ColabFold [2023-4]
Multiple Sequence Viewer/Editor
- Full release of 'Align by Family' panel (removed beta label) [2023-4]
- Added T-Cell receptors as newest protein family recognized and property annotated with sequence features [2023-4]
- Support for family aware alignment of T-Cell Receptor sequences to enable downstream applications like homology modeling [2023-4]

Platform Environment

Maestro Graphical Interface
- Improved functionality and enhanced usability in the new embedded Workspace Sequence Viewer [2023-4]
- Improved Scatter Description capabilities: An updated charting tool provides a more intuitive interface, interactive features for data exploration, and extensive customization options for generating scatter Descriptions [2023-4]
- New Lasso Selection: Draw a freeform selection path with superior precision around specific atoms or regions compared to Marquee Selection [2023-4]
- New 3D Builder behavior preference to automatically minimize newly added fragments [2023-4]
- Redesigned 'Find Toolbar' boasts an improved user interface with new functionalities such as sequence search and enhanced "Search by SMARTS" with access to the Sketcher [2023-4]
- Added support for Nonstandard Amino Acids in the 3D Builder [2023-4]
- Improved user interface for several Project Table dialogs [2023-4]:
. Combine Properties
. Copy Property
. Delete Properties
. Clear Values
- Added menu option to move selected entries to the top or end of their current group [2023-4]
- Enhanced surface visuals through texture mapping, utilizing per-vertex texture coordinates to enrich detail and color vibrancy [2023-4]
- mmCIF files (.cif) are now treated the same way as PDB files (.pdb) upon import into Maestro, with atoms automatically colored by element for improved visualization [2023-4]
Force Field
- FFBuilder now uses the QRNN-TB neural network potential as its default reference method. Typical FFBuilder jobs run 3-5X faster [2023-4]
Workflows & Pipelining [KNIME Extensions]
- LiveDesign connection node supports Single Sign-On and reconnection to hosts running different LiveDesign versions [2023-4]
. (KNIME-6251)
. (KNIME-6253)
- LiveDesign connection node can be connected to the Upload as LiveDesign node [2023-4]
. (KNIME-6255)
- LiveDesign settings are stored for several hosts as profiles in KNIME preferences panel [2023-4]
. (KNIME-6238, KNIME-5774)

Lead Optimization

Ligand alignment
- Improved performance of macrocycle alignment for cis- and trans-bond containing macrocycles [2023-4]
FEP+
- Improved analysis of multiple physical properties in FEP+ panel [2023-4]
. Small Molecule FEP: Relative Solvation, Relative Binding
. Solubility FEP: Hydration, Dissolution
. Protein FEP: Selectivity, Thermostability
- Additional settings in Advanced Options Panel [2023-4]
. Equilibration time
. Simulation time is split into solvent/complex/vacuum
- Improved accessibility for submitting jobs to web services [2023-4]
Constant pH Simulations
- Trajectory Player: Improvements to the Lambda Dynamics [2023-4]
FEP Protocol Builder
- Ability to run FEP Protocol Builder on user defined submaps [2023-4]
Macrocycles
- Introduced the -parameter command line argument for macrocyclize.py to individually specify parameters [2023-4]
. The -parameter argument expects a=argument, whereis one of several runtime parameters that can be inspected through the -write_param_file option.

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.

Release 2023-4 - New Features

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.






Schrodinger Suite 2023–4 Linux Fast Download
Schrodinger Suite 2023–4 Linux Full Download