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Schrodinger Suite 2024-1 Advanced Edition (x64) https://hhmaps.vn/forum/viewtopic.php?f=16&t=12860 |
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Người gửi: | OneDDL [ Chủ nhật 19/05/24 13:27 ] |
Tiêu đề bài viết: | Schrodinger Suite 2024-1 Advanced Edition (x64) |
![]() 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. Recommend Download Link Hight Speed | Please Say Thanks Keep Topic Live Trích dẫn: Rapidgator http://peeplink.in/52b9b98491fc Uploadgig 4fgya...setup.part1.rar 4fgya...setup.part2.rar 4fgya...setup.part3.rar 4fgya...setup.part4.rar 4fgya...setup.part5.rar Fikper 4fgya...setup.part1.rar.html 4fgya...setup.part2.rar.html 4fgya...setup.part3.rar.html 4fgya...setup.part4.rar.html 4fgya...setup.part5.rar.html Links are Interchangeable - No Password - Single Extraction |
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