草莓av|日本高清视频色视频免费|婷婷丁香五月
<dd id="2go2i"><input id="2go2i"></input></dd>
  • <dd id="2go2i"><u id="2go2i"></u></dd>
  • Flare Viewer: 免費、高質量的藥物設計視圖工具

    利用強大的分子可視化技術和Cresset久經考驗的靜電技術可以深入了解蛋白質-配體復合物結構,通過高質量的圖形和交互式分析可以有效地傳達您的想法。

    用Flare Viewer您可以:

    • 輕松可視化和分析您的蛋白質-配體復合物
    • 使用Cresset專有的靜電技術設計新的配體
    • 通過高質量的圖形傳達您的想法
    • 控制3D視圖中選擇的內容
    • 生成共結晶配體的場表面以了解其靜電特征
    • 最小化配體或配體的用戶定義部分,確保鍵、角度和兩面角具有較低的能量值
    • 將場表面預測到兩個分子的分子表面上并排比較它們
    • 截屏、注釋和調用重要場景
    • 將多種蛋白質讀入Flare,并對齊它們
    • 優化蛋白質結構
    • Flare Viewer視頻演示,請點擊播放鍵

      Flare Viewer的特性

      Flare Viewer是基于結構藥物設計軟件Flare的免費許可組件,它是一款先進的分子可視化工具。在Flare Viewer中您可以使用免費的組件,功能詳見下表。

      Flare Viewer Flare Essentials Flare Designer Flare Professional
      Commercial organizations Yes Yes Yes Yes
      Academics Flare Essentials recommended See academic licensing options Yes Yes

      Protein-centric operations

      Dedicated protein table enabling rapid inspection of specific chains or residues Yes Yes Yes Yes
      Protein sequence alignment and superposition Yes Yes Yes Yes
      Refine the structure of the protein active site by flipping and changing the protonation/tautomeric state of relevant residues Yes Yes Yes Yes
      Calculate and color protein molecular surfaces by atom, secondary structure and hydrophobicity Yes Yes Yes Yes
      Control every protein surface with individual display options in the dedicated protein surfaces table Yes Yes Yes Yes
      Prepare proteins for further calculation Yes Yes Yes
      Calculate amino acid protonation states at dedicated pHs Yes Yes Yes
      Perform single point mutation for your proteins Yes Yes Yes
      Protein minimization using the XED force field Yes Yes Yes
      Display protein interaction potentials for the protein active site Yes Yes
      Calculate and color protein molecular surfaces by Electrostatic Complementarity to specific ligands Yes Yes
      Calculate water positions using 3D RISM with XED and AMBER FF Yes
      Merge protein loops and equilibrate with dynamics Yes
      Use dynamics with explicit and implicit solvent models

      Yes

      Calculate water stability using 3D RISM with XED and AMBER FF on Apo and liganded structures

      Yes

      Examine protein stability using OpenMM Dynamics on CPU or GPU Yes

      Ligand-centric operations

      Dedicated ligand table to store all ligands in your project with full visibility control, sortable on any column Yes Yes Yes Yes
      Calculated physico-chemical properties for each ligand Yes Yes Yes Yes
      Calculate radial plot multi-parametric scores to select the compounds with the best properties Yes Yes Yes Yes
      Create new ligands in the active site of the protein Yes Yes Yes Yes
      Easily edit copies of a ligand to explore SAR in the active site of the protein Yes Yes Yes Yes
      Filter ligands on physio-chemical properties, structures and tags Yes Yes Yes Yes
      Calculate radial plot multi-parametric scores to select the compounds with the best properties Yes Yes Yes Yes
      Visualize ligand electrostatics to gain a deep understanding of SAR Yes Yes Yes Yes
      Easy and accurate docking of ligands using 1 CPU core Yes Yes Yes
      Tackle the flexibility of the protein active site with ensemble docking Yes (single CPU) Yes (multiple CPU) Yes (multiple CPU)
      Dock congeneric ligands based on a template pose to get the best results possible Yes (single CPU) Yes (multiple CPU) Yes (multiple CPU)
      Dock covalent ligands to your protein Yes (single CPU) Yes (multiple CPU) Yes (multiple CPU)
      Minimize your ligands in the protein active site Yes Yes Yes
      Dock ligands using multiple CPU cores Yes Yes
      Perfect ligand design using ligand and protein electrostatics Yes Yes
      Show Electrostatic Complementarity maps towards the protein of interest Yes Yes
      Fast and interactive Electrostatic Complementarity scores for molecule ranking Yes Yes
      Explore conformations for ligands using Cresset’s XED force field Yes Yes
      Align Ligands using Cresset’s patented field based algorithm Yes Yes
      Align ligands using common substructures Yes Yes
      Use HPC resources to rapidly dock thousands of ligands Option
      Use dynamics to study ligand-protein complexes Yes
      Investigate ligand-protein energetics with WaterSwap Yes
      Predict ligand energetics using WaterSwap Yes
      Accurate predict ligand-protein affinity using FEP Yes with FEP option
      Expand FEP projects with new ligands Yes with FEP option
      Monitor FEP results with interactive visual tools Yes with FEP option
      Correct and re-run single, problematic links in the perturbation network Yes with FEP option
      Re-run a perturbation network with different protein structures Yes with FEP option

      GUI

      Ribbon menu structure for quick identification of commands and controls Yes Yes Yes Yes
      Drag and drop ligands between protein and ligand tables Yes Yes Yes Yes
      Visualize protein-ligand interactions and steric clashes Yes Yes Yes Yes
      Focus on active site Yes Yes Yes Yes
      Easily compare protein-ligand complexes Yes Yes Yes Yes
      Grid the 3D window by protein and ligand to compare and contrast Yes Yes Yes Yes
      Capture 3D view to the storyboard to track and communicate ideas Yes Yes Yes Yes
      Summary and detailed logging of calculations and events Yes Yes Yes Yes
      Create stunning high definition pictures for commuication of results Yes Yes Yes Yes

      Python

      Access the RDKit cheminformatics toolkit With supported version Yes Yes Yes
      Create and automate workflows using the Python API With supported version Yes Yes Yes
      Upgrade Flare with Python modules for graphing, statistics, Jupyter Notebook With supported version Yes Yes Yes
      Expand the functionality of the Flare GUI using Cresset released Python extensions With supported version Yes Yes Yes
      Automate and distribute Flare calculations using pyFlare and Cresset released Python scripts and snippets Option

      Remote processing

      Cresset Engine Broker Option

      Support

      Email support Optional – please enquire Yes Yes Yes

      * In some countries – please enquire to see if you are eligible for support.

      下載

      下載地址:https://www.cresset-group.com/software/download-flare-viewer

      注意:如果找不到提交注冊信息按鈕,請下拉右邊的那個豎的滾動條直到底。

      聯系我們

    草莓av
    <dd id="2go2i"><input id="2go2i"></input></dd>
  • <dd id="2go2i"><u id="2go2i"></u></dd>