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Schrodinger Suite 2024-2 Linux https://hhmaps.vn/forum/viewtopic.php?f=16&t=12848 |
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Người gửi: | OneDDL [ Chủ nhật 19/05/24 13:23 ] |
Tiêu đề bài viết: | Schrodinger Suite 2024-2 Linux |
![]() Free Download Schrodinger Suite 2024-2 Linux | 10.7 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 2024-2software release. Owner:Schrödinger, LLC Product Name:Schrödinger Suites Version:2024-2 Commercial Version Supported Architectures:x64 Website Home Page :www.schrodinger.com Languages Supported:english System Requirements:Linux * Size:10.7 Gb Schrödinger Software Release 2024-2 What's new 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 Descriptions with Project Table selections and/or Workspace inclusion - Display data from different groups in a single scatter Description 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 Descriptions 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) 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 2024-2 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. 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