Endeavour 分子結構軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

Endeavour 分子結構軟體

Endeavour  分子結構軟體

  • Endeavour 分子結構軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    Endeavour是為了散狀衍射資料解決晶狀結構所設計的軟體。讓使用者觀看從隨機原子組合到最後成型晶狀結構的進化過程
  • 價格

Endeavour  分子結構軟體

Endeavour是為了散狀衍射資料解決晶狀結構所設計的軟體。讓使用者觀看從隨機原子組合到最後成型晶狀結構的進化過程
Endeavour is a powerful software for crystal structure solution, both from powder as well as single crystal diffraction data. Based on more than ten years of experience, the software is capable of solving many small to medium sized structures more or less on its own. The innovative concept combined with the elaborate user interface makes solution of crystal structures an almost routine process, especially for inorganic but also for many organic compounds.
Even unexperienced users can prepare and perform the structure solution calculation in a few steps: Simply follow the integrated "wizard" to enter the required data (unit cell parameters, chemical composition, diffraction data), and let Endeavour do the rest. The structure solution is performed using a special variant of the "direct-space" approach, namely a combined global optimization of the difference between calculated and observed diffraction data and of the potential energy of the system. Due to the additional usage of the potential energy, the method is much less sensitive to low-quality diffraction data than e.g. direct methods
Screenshot of Endeavour
Functions
Structure Solution:
  • •  Structure solution from conventional X-ray laboratory diffractometer as well as synchrotron, neutron or electron diffraction data
  • •  Input required:
    •   º  unit cell parameters
    •   º  diffraction data: either powder diffraction data (integrated intensities at Bragg angles (not profile/step-scan data), imported from Philips, Bruker-AXS, Stoe), or single crystal diffraction data (I(hkl), |F(hkl)| or F2(hkl)), e.g. imported from SHELX-file
    •   º  contents of the unit cell (composition or molecular structure plus number of the formula units)
  • •  "Wizard" for the easy preparation of the input data
  • •  Automatic adjustment of all structure solution calculation parameters
  • •  Calculation of profile patterns from experimental and calculated peak lists, instead of just comparing the intensities of correlated peaks. By doing so, the R-factor calculation is much less sensitive to 2theta errors and wrong peak assignments. In earlier versions of Endeavour, this problem frequently lead to wrong R-factor values and could prevent a whole crystal structure from being solved.
  • •  Automatic space group determination from resulting structure
  • •  Optional or automatic check/correction of 2theta errors.
  • •  Automatic checking of peak correlations (optional, active by default).
  • •  Several "advanced settings", e.g. flexible molecules, jump widths, peak triangles, Simulated Annealing parameters etc. - available from the structure solution wizard.
  • •  Viewing of the intermediate steps of the structure solution process: progress (% finished), R-Value, list of correlated calculated and observed peaks, structure picture, and diffraction diagram in user-defined arrangement side-by-side.
  • •  Auto Build function to visualize the crystal structure of each intermediate step, e.g. the unit cell, with or without bonds, with or without polyhedras, molecules, etc.
  • •  Report View displaying the results of Pareto optimization as formatted text, that can be copied to clipboard, saved, or printed.
  • •  Easy editing, calculation, and fitting of potential parameters (simple repulsion, Lennard-Jones).
  • •  Minimum interatomic distances for all element pair combinations (derived from Pearson's Crystal Data) are now implemented (no need for manual adjustment of parameters for the simple repulsion potential anymore)
  • •  "Hofmann" potential, enabling much easier solution of crystal structures of rigid molecules (D.W.M. Hofmann, L.N. Kuleshova, Crystallography Reports 50 (2), 372-374 (2005)). The potential is even capable of predicting the crystal structures of rigid molecules without using any powder diffraction data: D.W.M. Hofmann, J. Apostolakis, "Crystal structure prediction by data mining", J. Mol. Struc. (Theochem) 647, 17-39 (2003). The new potential does not contain any parameters which have to be adjusted by the user, so that its usage is extremely simple.
  • •  Support for molecular as well as for atomic crystal structures. Molecules can be fixed at certain positions and may rotate along a reference atom. 
  • •  Symmetry Finder with automatic or interactive transformation to higher space group.
  • •  "Structure Solution" by either energy minimization or diffraction data alone is possible. Manual selection of rotatable bonds within the molecule(s) for variation during structure solution calculation.
  • •  Import of 3-dimensional molecular structures from various file formats including Diamond (*.dsf), Cambridge CSD-FDAT (*.dat, *.fdat, *.csd), MDL Molfile/SDFile (e.g. from ACD ChemSketch) (*.mol, *.mdl, *.sd), Cerius2 CSSR (*.cssr, *.dat), Sybyl MOL/MOL2 (*.mol, *.mol2) and CIF (*.cif) files.
  • •  Molecules can also be sketched and transformed into 3D using ACD ChemSketch Freeware which can be installed from the Endeavour 1.x CD-ROM.
Structure Visualization:
  • •  Settings for the structure visualization "Autobuild" function (e.g. molecules, polyhedra) are now adjusted automatically, taking into account the "chemistry" of the compound under investigation
  • •  Manual input or change of structural parameters and bibliographic data.
  • •  Imports structure data from crystal structure databases (Inorganic Crystal Structure Database, Cambridge Structural Database, Protein Data Bank), from Pauling File (Inorganic Material Database), from •  Crystallographic Information File (CIF), from SHELX format, as well as from several molecular structure formats.
  • Creating contents of unit cell, super-cell, or any arbitrary range of the crystal lattice.
  • •  Discussion of connectivity assisted by histograms showing the distribution of distances between selected atom types, together with automatic calculation of distance ranges.
  • •  Completion of coordination spheres around selected atoms.
  • •  Generation of molecules or completion of molecular fragments that have been clipped at the cell edges (packing diagrams).
  • •  Ball-and-stick, wire, and space filling model. Central or parallel projection, depth cueing, stereo display.
  • •  Photo-realistic rendered models with user-defined light source and material properties (OpenGL).
  • •  Rotating, shifting, and zooming: mouse-controlled, step-by-step by keyboard, or numerically. Views along specified axes or towards hkl-planes.
  • •  Coordination polyhedra around selected atoms or manually constructed, with hatched, opaque, or transparent faces.
  • •  Display of thermal ellipsoids to visualize anisotropic displacement parameters.
  • •  Labelling of atoms and bonds. Variation of colors, styles and radii of atoms and bonds, either by type or individually assigned.
General:
  • •  32 Bit MS Windows 98/ME/(NT)/2000/XP/Vista application with Multiple Document Interface (MDI), context-sensitive menus, and toolbars. Allows "simultaneous" handling of multiple structures.
  • •  User-defined arrangement of structure picture and diffraction diagram as well as several textual data side-by-side.
  • •  Multiple-step Undo and Redo function.
  • •  Calculation or interactive measuring of distances, angles, and torsion angles, including standard uncertainties.
  • •  Export to crystal and molecular structure formats, peak and |F(hkl)| formats, Windows metafile, several bitmap formats, as well as to Virtual Reality Modelling Language (VRML).
  • •  Online update (automatic or manual).
System requirements
  • •  Personal computer with MS Windows® 98, ME, 2000, XP or Vista operating system (NT® 4.0 SP6 on request)
  • •  Microsoft Internet Explorer 5.01 or higher
  • •  64 MB of RAM
  • •  100 MB of free disk space
  • •  Graphics resolution of 1024 x 768 pixels with 32,768 colors ("High Color")

Diamond 分子結構軟體

Diamond是傑出的分子和晶體結構顯示軟體.它結合了多種功能,可以用於含有晶體結構數據的工作,適用於教育,科學研究以及出版。Diamond像其它的軟體一樣不僅可以畫出精密的分子和晶體結構圖片,它還有一系列拓展的功能,它可以讓你很容易的從一套基本結構參數(晶胞,空間群和原子的位置)中模擬任意部分的晶體結構。

特價0

Diamond 分子結構軟體
Diamond 分子結構軟體

CrystalDiffract 化學分子軟體

Your Desktop Diffractometer CrystalDiffract brings the world of x-ray & neutron powder diffraction to your computer screen, with interactive control and easy characterization of your experimental data.

特價0

CrystalDiffract  化學分子軟體
CrystalDiffract  化學分子軟體

Enzyme Kinetic 酵素動力學資料

EnzFitter is a generic curve-fitting package which has custom features designed to make it especially suitable for analysis of enzyme kinetics experiments. For example, initial rate and parameter values can be obtained with their confidence limits for single and twin substrate rate data. Built-in models include Michaelis-Menten with or without substrate inhibition, competitive, uncompetitive and mixed inhibition, ternary complex or ordered bi-bi systems and ping-pong with and without inhibition by substrates. You can easily add other models in conventional algebraic syntax.

特價0

Enzyme Kinetic 酵素動力學資料
Enzyme Kinetic 酵素動力學資料

公司資訊

立即聯繫

透過以下方式迅速的聯絡我們

2018© Copyright All Rights Reserved

蘋果網頁設計
資安軟體量身規劃資訊安全零死角,提供有效方案,以期協助企業運用新科技改善及提升其商業服務及價值,資安軟體達到運用新科技最佳化商業營運及價值的目標。秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路。資安軟體秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路