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PQS ab initio PROGRAM / PQSMol 量子化學計算軟體

PQS ab initio PROGRAM / PQSMol 量子化學計算軟體

  • PQS ab initio PROGRAM / PQSMol 量子化學計算軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    PQS ab initio PROGRAM is the quantum chemistry calculation software which completes the function where Hartree-Fock method and density functional method etc are well used. Good quality of parallel conversion efficiency and structural optimization routine with merit, can realize especially the high-speed characteristic in the calculation which it does as routine work such as property calculation and molecular structural search.
  • 價格

PQS ab initio PROGRAM / PQSMol

PQS ab initio PROGRAM is the quantum chemistry calculation software which completes the function where Hartree-Fock method and density functional method etc are well used. Good quality of parallel conversion efficiency and structural optimization routine with merit, can realize especially the high-speed characteristic in the calculation which it does as routine work such as property calculation and molecular structural search.
PQSMol is prepared as a graphical user interface. Besides the fact that it can do structural construction and the analysis of the calculation result easily, it is possible also for setting the parallel calculation and throwing to the cuing/queuing system to do on GUI. It is the software which it is easier to use even in the one which is inexperienced to calculation.
Calculation method
  • • Molecular force place: Sybyl and UFF
  • • Semi- empirical molecular tracked method: MINDO/3, MNDO, AM1 and PM3
  • • Hartree-Fock method: RHF and UHF
  • • Møller-Plesset method of perturbation: MP2
  • • Density functional method: LDA and GGA (PBE, B97 and etc.), Hybrid (B3LYP, O3LYP and etc.)
  • • Solvent effect: COSMO
  • • Setting of outside place: Point charge, electrostatic field
  • • Quantum molecular kinetics method: BOMD
  • • QM/MM: ONIOM
Structural estimate reaction analysis
  • • Structural optimization calculation: EF and GDIIS
  • • Transition state search: EF
  • • Reaction path: Scan and IRC
Property calculation
  • • Thermodynamics physical properties: Enthalpy and entropy etc
  • • IR spectrum and Raman spectrum
  • • Circular dichroism spectrum (VCD)
  • • NMR:Chemical shift
  • • Dipole moment
  • • Polarizability
  • • Mulliken/Löwdin population analysis
  • • NBO analysis
PQSMol function
PQSMol is graphical user interface of PQS ab initio PROGRAM.
Structural construction function
  • • The structural construction which uses the fragment of the ring structural group and the like
  • • The structural optimization which uses the molecular force place
  • • Search of symmetry it sets
  • • Customization of fragment library
Structural construction function
  • • Indication in energy level diagram
  • • Equivalent surface indication of 3 dimensional data: Molecular track and density of electric charge etc
  • • Graphical representation of various spectra: IR and Raman, NMR and VCD
  • • Animation indication: Structural optimization calculation, standard vibrational analysis and quantum MD calculation
Structural construction function
  • • Calculation method, calculation setting of basis function and property etc
  • • Throwing management of calculation job
  • • Node control of parallel calculation
You can use with environment below:
  • •  Windows
  • •  Linux
  • •  Mac





 
 

BioNumerics 生物類緣關係分析軟體

BioNumerics的特性之一是包含了一個整合了針對於各種現有的生物學數據的分析模塊的關係型數據庫。本系統除了提供了強大的,對輸入數據的類型和大小沒有限制的多用戶的環境,同時提供了現有最先進的對凝膠圖譜,指紋圖譜,序列信息等的分析工具。數據庫裡面的數據記錄,可以是細菌或者是病毒菌株,動物,植物,真菌,或任何器官的指紋圖譜樣本。同時,不同的試驗方法來的樣本也可以定義在同一個數據庫的記錄中。利用本系統,用戶可以對多種試驗數據的不同的記錄之間進行研究比較,並對不同的記錄通過整合進行分類鑑定。

特價0

BioNumerics 生物類緣關係分析軟體
BioNumerics 生物類緣關係分析軟體

PQS ab initio PROGRAM / PQSMol 量子化學計算軟體

PQS ab initio PROGRAM is the quantum chemistry calculation software which completes the function where Hartree-Fock method and density functional method etc are well used. Good quality of parallel conversion efficiency and structural optimization routine with merit, can realize especially the high-speed characteristic in the calculation which it does as routine work such as property calculation and molecular structural search.

特價0

PQS ab initio PROGRAM / PQSMol 量子化學計算軟體
PQS ab initio PROGRAM / PQSMol 量子化學計算軟體

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

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