Download Schrodinger Suites 2024-2 x64

Schrodinger Suites 2024-2 windows, linux and macOS version download with full crack Software is an excellent software for molecular docking studies. Schrödinger develops state-of-the-art chemical simulation software for use in pharmaceutical, biotechnology, and materials research. Their physics based computational platform leverages a deep understanding of physics, chemistry, and predictive modeling to accelerate innovation in drug discovery. This allows collaborators to discover high-quality, novel molecules more rapidly, at lower cost, and most likely with a higher likelihood of success compared to traditional methods.

It is the most complete and advanced simulation software for chemical engineering and materials science. This program can implement the most accurate molecular simulations and has a wide range of applications in various sciences including medicine, pharmacy, materials and chemistry. There are few engineers who have not used Schrodinger software. The software is named after Erwin Schrodinger, an Austrian physicist with his latest and most complete atomic theory.

The theory of quantum mechanics is also the result of his tireless efforts, which is why the Schrodinger Science Foundation named the most powerful atomic simulation software after this great scientist.
This program generally consists of 5 sections: Small-Molecule Drug Discovery Suite, Materials Science Suite, Discovery Informatics Suite, PyMOL, Jaguar and Biologics Suite, each of which includes a large number of independent programs; The Schrödinger Suite collection includes all the software of these 5 sections and, in short, has all the software produced by this company and is applicable to all sciences.

With Schrodinger Suites software, chemical engineers can study and simulate new polymer and chemical structures, study different reactions, and monitor everything at the atomic dimension. With the help of this software, materials engineers can study the crystal structures of materials and extract various properties such as mechanical, thermal, optical, chemical, etc., and can also simulate new alloys and apply them in complex environments such as temperature. Study high, corrosive and so on. With this software, pharmacists can simulate new drugs and study their effects, study the molecular structure and DNA, and make new drugs.

Key features of Schrodinger Suites software:

  • The most complete and advanced software for simulating materials at the atomic and molecular scale
  • Performing the most complex simulations of pharmaceutical, crystalline, polymeric and chemical materials
  • Simulation of reactivity of new and modern materials
  • Simulation of material application in sensitive environments such as high temperature
  • Simulation of different properties of materials such as mechanical properties
  • Study of atomic theory and quantum mechanics and perform physical calculations
  •  Extensive user in pharmaceutical sciences and simulation of new drugs
  • Ability to automate data analysis and calculations

What's new in 2024.2 release

Small Molecule Drug Discovery
Platform Environment
Maestro Graphical Interface
  • Dynamically display measurements based on selected atoms in the Status Bar
  • Copy fragments from existing molecules in the 3D Workspace and paste them onto selected atom(s) in another molecule
  • Export movies from the Trajectory Viewer with the Workspace resolution
  • Search in the Entry List using regular expressions for greater precision. Simultaneously search for multiple structures
  • Aligned pharmacophore label font with Maestro font preferences
  • Display T-cell receptor annotations in the Structure Hierarchy
  • Automatic synchronization of data point selection in scatter plots with Project Table selections and/or Workspace inclusion
  • Display data from different groups in a single scatter plot
Force Field
  • New OPLS5 Force Field: Significant improvement in the accuracy of cation-pi interactions and polarizable and ionic group interactions via the addition of limited polarizability via OPLS5 in relative binding-FEP+ and Desmond (beta)
Workflows & Pipelining [KNIME Extensions]
  • Supports the latest version of KNIME (v5.2)
  • The Chemistry external tool node supports a new FEP+ column type that points to fmp files read by the FEP+ reader node

Binding Site & Structure Analysis

SiteMap

  • More accurate identification of RNA binding sites with 89% of RNA sites in HARIBOSS set now identified as the top-ranked binding site by SiteMap, up from 69% previously (beta)
  • New SiteMap parameters to separate large pockets that are bleeding into one another or across the protein surface and identify smaller distinct sites (command line only)

Mixed Solvent MD (MxMD)

  • Support for membrane systems

Hit Identification & Virtual Screening

Ligand Preparation

Active Learning Applications

  • Enhanced diversity selection in AL-Glide through consideration of up to 3x more compounds by horizontal scaling of diversity selection
  • Significantly improved LigandML prediction throughput in AL-Glide through use of ZMQ (command line only) (beta)
  • Much faster file uploading to the DriverNode in AL-Glide (command line only) (beta)

Ligand Docking

  • Improved pose-prediction and enrichment when docking small molecules into RNA receptors with Glide (beta)

Lead Optimization

FEP+

  • Support setting up Positional Restraints in RB-FEP via FEP+ panel
  • Ability to use OPLS5 for Increased RB-FEP Accuracy
  • Improved Trajectory Management allowing trajectories from multiple edges in PT

Protein FEP

  • Support of Multi-Site Mutations for Thermostability prediction

Constant pH Simulations

  • Support of Lys pKa Calculations with panel support

Solubility FEP

  • Improved Trajectory Visualization
  • Link to Best Practices document
  • Support of Force Field Builder from Web Service

FEP Protocol Builder

  • Use FEP Protocol Builder to quickly identify FEP+ model parameters that optimize FEP+ accuracy using an automated machine learning-driven workflow
  • Free researcher time by letting the FEP Protocol Builder explore parameter space to identify and visualize optimal parameters for FEP+ model performance
  • Find FEP models for challenging systems through efficient exploration of parameter space
  • Proceed with confidence to use FEP+ prospectively in your program
  • Interface to set up FEP protocol optimization calculations with automated assignment of ligands into test/training sets
  • Interface to analyze influence of parameters on FEP model performance and compare protocol performance via FEP+ correlation plots

Quantum Mechanics

  • Perform wave function stability analysis in Jaguar
  • Generate NMR chemical shifts and spectra of 19F isotope with Jaguar Spectroscopy
  • Set multiplicity automatically (multip=2) if an odd number of electrons are found in Jaguar
  • Search for atropisomers using the new rotation_barriers.py script (command line only)
  • More robust and performant E-sol workflow suitable for LiveDesign and command line execution
  • Modify level of theory and basis sets of multiple entries with a right mouse click

Medical Chemistry Design

Ligand Designer

  • New Ring Swapping workflow to optimize lead compounds by exploring alternative ring scaffolds (beta)

Biologics Drug Discovery

  • Added 430 new non-natural amino acids to the library for use in peptide design
  • Interface improvements to speed analysis of protein mutation results produced by residue scanning
  • Analyze structural ensembles such as PIPER docking results and MD trajectories with Protein-protein interaction analysis panel (open beta)
  • New option to specify one of five numbering schemes, Chothia, Kabat, IMGT, Enhanced Chothia or AHo, when performing antibody structure alignment using the align_antibody.py script

Materials Science
GUI for Quantum ESPRESSO

  • Product: Quantum ESPRESSO (QE) Interface
  • Input for magnetization from structure data (command line)
  • Results viewer for solid state NMR spectra
  • NEB Convergence Monitor: Display of relative / activation energies
  • Automatic shift of K-point grids for improved convergence
  • Option to compute and visualize potential surfaces in the workspace
  • Phonon Density of States Viewer: Support for dielectric constant
  • Speed-up of NEB calculations with smart management of wave function data
KMC Charge Mobility
  • Product: MS Mobility
  • Compute KMC Charge Mobility: Charge transfer computed based on center-of-mass distances

Materials Informatics

  • Product: MS Informatics
  • Formulation ML: Support for input data with missing component names / SMILES
  • Formulation ML: Support for Set2Set and graph-based models and descriptors added
  • Formulation ML: Option to remove highly-correlated descriptors (command line)
  • Formulation ML: Option to control the training set size
  • Formulation ML: Support for classification mode
  • Formulation ML: Feature-importance analysis based on Shapley additive explanations (SHAP)
  • Machine Learning Property: Improvements in prediction models available for download
  • Machine Learning Property: Prediction of oxidation and reduction potentials
  • MD Descriptors: Support for formulations-focused descriptors

Coarse-Grained (CG) Molecular Dynamics

  • Product: MS CG
  • Coarse-Grained Force Field Builder: Automatically map atomistic systems to Martini particles (command line)
  • Coarse-Grained Force Field Builder: Fit Martini parameters (command line)

Reactivity

  • Product: MS Reactivity
  • Nanoreactor: Improved default settings
  • Nanoreactor: Speed-up of xTB frequency calculations
  • Nanoreactor: Improved deduplication algorithm for products
  • Nanoreactor: Improved parallelization algorithm
  • Nanoreactor: Option to remove high-energy products
  • Nanoreactor: xTB free energy used to rank-order products
  • Auto Reaction Workflow: Prevention of excessive equilibrium constant calculations from permutations
Microkinetics
  • Product: MS Microkinetics
  • Microkinetic Modeling: Support for the use of analytical Jacobian
  • Microkinetic Modeling: Option to specify collision factor
  • Microkinetic Modeling: Results returned for cases that did not reach a steady state
  • Microkinetic Modeling: Option to list chemical equations from the input reaction network

Reactive Interface Simulator

  • Product: MS RIS
  • Solid Electrolyte Interphase: Reaction-template based solution for dynamic simulations of materials systems near battery electrodes

MS Maestro Builders and Tools

  • Density Profile: Visualization of density isosurfaces
  • Complex Builders: Option to clean up geometry using xTB
  • Semicrystalline Polymer: Support for polyvinyl alcohol (PVA)
  • Solvate System: Protocol to manage output with more than 2M atoms
  • Structured Liquid: Protocol to manage output with more than 2M atoms
  • Structured Liquid: Improved and expanded built-in lipid library

Classical Mechanics

  • Thermal Conductivity: Solution to predict thermal conductivity of solids

Quantum Mechanics

  • Adsorption Enumeration: Improved algorithm to define surface atoms
  • Adsorption Enumeration: Heavy-atom filter for reactive atoms
  • Amorphous NMR: Isosurface data available from QM calculations

Education Content

Life Science

  • New Tutorial: Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking (NEW)
  • New Tutorial: Ligand-Based Virtual Screening Using Phase (large-scale rework from the ground up)

Materials Science

  • New Tutorial: NMR Spectra Prediction
  • New Tutorial: Thermal Conductivity
  • New Tutorial: Solid Electrolyte Interphase Calculations
  • New Tutorial: Building a Semicrystalline Polymer
  • Updated Tutorial: Machine Learning for Formulations
  • Updated Tutorial: Update tutorials for switch to RDKit (affects multiple tutorials)

What's new in 2024.1 release

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 Plots
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 detailsed patch characteristics in Protein Patch calculations
  • Easily perform detailsed 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

Schrodinger Suites 2024-2 software includes these packages:

  • Schrodinger WaterMap-v59132
  • Schrodinger QikProp-v80132
  • Schrodinger Prime-v76132
  • Schrodinger Maestro-v140132
  • Schrodinger MacroModel-v144132
  • Schrodinger Knime-v66132
  • Schrodinger Jaguar-v124132
  • Schrodinger Impact-v103132
  • Schrodinger Glide-v103132
  • Schrodinger Epik-v68132
  • Schrodinger Desmond-v78132
  • Schrodinger CombiGlide-v73132
  • Schrodinger Canvas-v60132
  • Schrodinger BioLuminate-v55132
  • Schrodinger Aacg-v48132
  • Schrodinger Docs-v66131
  • Schrodinger MMshare-v66132
  • Knime 6.6
  • Materials Science 5.4
  • Maestro 14.0
  • Maestro Elements 5.8
  • BioLuminate 5.5

Schrodinger Suites 2024-1 software includes these packages:

  • Schrodinger Docs-v65132
  • Schrodinger MMshare-v65132
  • Schrodinger Maestro-v139132
  • Schrodinger MacroModel-v143132
  • Schrodinger Knime-v65132
  • Schrodinger Jaguar-v123132
  • Schrodinger Impact-v102132
  • Schrodinger Glide-v102132
  • Schrodinger Epik-v67132
  • Schrodinger Desmond-v77132
  • Schrodinger CombiGlide-v72132
  • Schrodinger Canvas-v59132
  • Schrodinger BioLuminate-v54132
  • Schrodinger Aacg-v47132
  • Schrodinger QikProp-v79132
  • Schrodinger Prime-v75132
  • Materials Science 5.3
  • Knime 6.5

 

Schrodinger Suites software details:

  • Operating system: Windows 10 & 11 x64, Linux x64 and macOS
  • File Size: 18.4 GB + 10.1 GB + 8.1 GB + 6.9 GB + 9.8 GB + 9.6 GB
  • Space:19 GB disk space for software installation; 500 GB if databases (PDB, BLAST, etc) are also installed
  • Crack: Full crack (unlimited system)
  • Pro Advance: The Pro advance version includes all features such as FEP solubility, Formulation machine learning, FEP+ Workflow Desmond, Watermaps, FEP Solubility and more…
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