Free Download Schrodinger Suite 2024-1 Advanced Edition | 17.0 Gb
The software developerSchrödingercontinuously strive to develop scientific solutions that push the boundaries of molecular design and are delighted to share enhanced drug discovery and materials workflows inSchrödinger’s 2024-1software release
Owner:Schrödinger, LLC
Product Name:Schrödinger Suites
Version:2024-1 Advanced Edition *
Supported Architectures:x64
Website Home Page :www.schrodinger.com
Languages Supported:english
System Requirements:Windows & Linux **
Size:17.0 Gb
* Its the Advanced and fully functional 2024-1 versions for both Linux and Windows. With FEP+, Watermaps and all other important functions which are not available in the commercial version..
Schrödinger Software Release 2024-1 What’s new
Small Molecule Drug Discovery
Platform Environment
Maestro Graphical Interface
– Improved usability for several Project Table dialogs including Change Property, Substructure Count, Add Property, Add Sequential Index Property, Add Standard Molecular Property, Redo Calculation, and Total Surface Area
– Improved usability of the Find Toolbar by adding a close button and "Search in Progress" indication
Workflows & Pipelining [KNIME Extensions]
– Stabilized version of the KNIME generic LiveDesign protocols
– New node for pKa prediction using Epik 7
– Added support for AB-FEP files to FEP+ reader node
Target Validation & Structure Enablement
Protein Preparation
– Improved accuracy of ligand ionization/tautomeric state predictions in the Protein Preparation Workflow using ML-enabled Epik by default
– Ability to optionally provide sequence information via FASTA file when filling in missing loops
Multiple Sequence Viewer/Editor
– Ability to export sequences and annotations to seqD file
Binding Site & Structure Analysis
Desmond Molecular Dynamics
– Added Radial Distribution Function (RDF) analyzer in Trajectory Descriptions
Hit Identification & Virtual Screening
Ligand Preparation
Empirical and QM-based pKa Prediction
– Improved accuracy in empirical corrections for Macro-pKa from a new ML-based algorithm used by default
Lead Optimization
FEP+
– Improved functionality of FEP+ Panel-managed trajectories can now be moved out of the FEP+ entry group, to retain it in the project table
Protein FEP
– Mutation generation will now ignore water molecules for sidechain placement
Solubility FEP
– Ability to compute hydration free energies from Solubility FEP with useful blood brain barrier penetration correlation: Hydration-only mode is now available from Advanced Options of the Solubility FEP panel
Quantum Mechanics
– Employ different basis sets by atom in Jaguar Transition Search
– Predict and view NMR spectra based on DFT chemical shifts and spin-spin couplings
– Added support for analytic basis sets with high angular momenta including cc-pvXz and def2 basis sets up to QZ
– Added support for composite 3c-functionals: HF-3c, PBEh-3c, HSE-3c, B97-3c, r2SCAN-3c, and wB97X-3c
Biologics Drug Discovery
– Improved accuracy in antibody modeling with new curated antibody database that now excludes redundant and/or poor-quality PDB structures
– Option to export all 1000 unclustered raw poses from PIPER protein docking
– Report the % humanness of the Heavy and Light chain on the grafted model in Antibody humanization by CDR grafting
– Export aggregation profile images in png format
– Report detailed patch characteristics in Protein Patch calculations
– Easily perform detailed analysis of residue scanning results with new csv file containing mutant descriptions and energies
Materials Science
GUI for Quantum ESPRESSO
Product: Quantum ESPRESSO (QE) Interface
– Convergence monitor for the nudged elastic band (NEB) calculations
– Workflow for computing dielectric constant (command line)
– Support for parallel computation of Phonon calculations (command line)
– Option to display discrete frequencies from dynamical matrix for phonon DOS
– Support for phonon calculations with Hubbard U potentials for LDA+U
– Support for mean square displacement analysis over an existing AIMD trajectory
Materials Informatics
Product: MS Informatics
– DeepAutoQSAR: Access from the Task menu under Materials Informatics
– Formulation ML: Machine-learning-based property predictions using chemical formulations
– Machine Learning Property: Improved machine learning models
– MD Descriptors: Bond, angle, torsion, and vdW energies computed as descriptors
– MD Descriptors: Improved efficiency with the MD simulation protocol
Coarse-Grained (CG) Molecular Dynamics
Product: MS CG
– CG FF Builder: Implicit charge assessment by dielectric constant
– Automated DPD Mapping: Support for multiple ionization states (command line)
– Automated DPD Mapping: Support for pre-defined patterns for use in mapping (command line)
– Support for including CGFF file (*.json) information into other CGFF files
Reactivity
Product: MS Reactivity
– Schrödinger Nanoreactor: Chemical reaction discovery and analysis module based on AIMD and semiempirical QM (xTB) methods
– Auto Reaction Workflow: Improved speed in calculating custom rates and Keq
Microkinetics
Product: MS Microkinetics
– Workflow module for microkinetic modeling of chemical reaction rates
MS Maestro Builders and Tools
– Complex Enumeration: Support for the use of two ligand libraries as input
– Complex Enumeration: Option to specify the number of unique ligands
– Move Selected Atoms: Workspace tool to rotate/translate selected atoms
Classical Mechanics
– Polymer Crosslink: Option to block formation of specific chemical structures
– Molecular Deposition: UI update with improved control of adsorbate setup and simulation protocols
Quantum Mechanics
– TST Rate: Jobs launched to queue
Education Content
– New Tutorial: Microkinetic Modeling
– New Tutorial: Machine Learning for Formulations
– New Tutorial: Nanoreactor
– New Tutorial: Modeling Receptor Binding in an Olfactory Protein
– New Tutorial: Building a Coarse-Grained Skin Model using Martini Force Field
– Updated Tutorial: Activation Energies for Reactivity in Solids and on Surfaces
– Updated Tutorial: Molecular Deposition
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 2024-1
At Schrödinger, we continuously strive to develop scientific solutions that push the boundaries of molecular design. We are excited to share the new features and usability improvements for Schrödinger’s 2024-1 software release-including a sneak peak of the new release of PyMOL 3.
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.