COSMOtherm 量子化學軟體-生化統計分析軟體/新永資訊有限公司

COSMOtherm 量子化學軟體

COSMOtherm 量子化學軟體

  • COSMOtherm 量子化學軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    COSMOtherm 是液體預測特性計算的通用工具,以獨特的方式結合了量子化學和熱力學。它計算幾乎任何純液體或混合液體中幾乎任何分子在可變溫度下的化學勢,即它預測分子在特定液體環境中的快樂程度。這是預測工業應用或學術研究所需的多種特性的關鍵,包括溶解度、分配、蒸氣壓和完整的相圖。與其他幾種可用方法相比,COSMOtherm 能夠通過應用熱力學一致方程來預測作為濃度和溫度函數的特性。
  • 價格

COSMOtherm quantum chemistry software

THE LEADING COSMO-RS APPLICATION IN SOLVATION CHEMISTRY
Benefits

• Simple and fast thermodynamic property prediction
• Reliable, robust and predictive into unknown areas due
   to unique first principles approach.
• Versatile and powerful toolbox suited equally for non-
   specialists and simulation experts

Predictable properties
• Solubility of liquids, solids and gases
• Activity coefficients, two-phase partitioning (e.g. LogP),
   liquid extraction
• Conformer relevance in different mixtures
• Phase behavior: liquid-liquid, liquid-vapor
   and liquid-solid equilibria
• Vapor pressures, free energy of solvation, Henry's
   law constant
• pka, dependence of chemical reaction equilibria on
   the solvent
• Energy of transfer to a flat liquid-liquid interface
• Micelle and membrane partitioning
• Interfacial tension, adsorption and environmental properties

Ready out of the box
COSMOtherm features an easy to use graphical interface to allow users to focus more on research and less on the software. In addition, the completely input file-oriented command line version allows seamless integration into existing workflows or batch processing. The greatest advantages of COSMOtherm are its general applicability and its high predictivity. Once integrated into the workflow, it can be applied to almost the complete range of organic chemistry without needing a scientist to think about missing parameters or applicability for a specific case.
Fewer complications
• No missing parameters as in force-field simulations, UNIFAC or equations of state
• No case-specific choices of any kind
• Predictivity far beyond fitting sets
• Multifunctional and complex compounds are welcome
• Results within seconds or minutes
• (a time-consuming DFT calculation has to be conducted
   for each molecule once, the results are then stored and
   can be reused for all properties and mixtures later on)

Application Range
• Limited to incompressible liquids, sufficiently below
   the critical point
• Gas phase chemical potential is only valid for ideal gases
• Polymers can only be predicted as solvents for small molecules
• Long-range interactions of ions are missing
   (e. g. Debye-Hückel term)


 

系統需求

OS:
 
Windows Vista, 7, 8 and 10 (32 and 64 bit)

COSMOtherm 量子化學軟體

劑化化學中領先的 COSMO-RS 應用
效益

• 簡單快速的熱力學性質預測
• 由於獨特的第一原理方法,對未知區域具有可靠、穩健和預測能力。
• 多功能且功能強大的工具箱,同樣適用於非專家和仿真專家

可預測的屬性
• 液體、固體和氣體的溶解度
• 活度係數,兩相分配(例如 LogP),液體萃取
• 不同混合物中的一致性相關性
• 相行為:液-液、液-氣和液-固平衡
• 蒸氣壓、溶劑化自由能、亨利定律常數
• pka,化學反應平衡對溶劑的依賴性
• 轉移到平坦液-液界面的能量
• 膠束和膜分配
• 界面張力、吸附和環境特性

開箱即用
COSMOtherm 具有易於使用的圖形界面,使用戶可以將更多精力放在研究上,而不是軟件上。此外,完全面向輸入文件的命令行版本允許無縫集成到現有工作流程或批處理中。COSMOtherm 的最大優點是其普遍適用性和高預測性。一旦集成到工作流程中,它就可以應用於幾乎所有有機化學領域,而無需科學家考慮缺失的參數或特定案例的適用性。
更少的並發症
• 沒有力場模擬、UNIFAC 或狀態方程中缺少的參數
• 沒有任何特定於案例的選擇
• 遠超擬合集的預測性
• 歡迎多功能和復雜的化合物
• 數秒或數分鐘內出結果
•(必須對每個分子進行一次耗時的 DFT 計算,然後將結果存儲起來,
​​   ​​​​​以後可以重新用於所有屬性和混合物)

應用範圍
• 僅限於不可壓縮的液體,遠低於臨界點
• 氣相化學勢只對理想氣體有效
• 聚合物只能預測為小分子的溶劑
• 缺少離子的長程相互作用(例如 Debye-Hückel 項)


 

EnzFitter 2 酵素動力學資料軟體

EnzFitter是一個通用的曲線擬合軟件包,它的定制功能使其特別適用於酶動力學實驗的分析。例如,對於單底物和雙底物速率數據,可以獲得初始速率和參數值以及它們的置信限。內置模型包括有或沒有底物抑制的Michaelis-Menten,競爭性、非競爭性和混合性抑制,三元復合或有序雙雙系統以及有或沒有底物抑制的乒乓。你可以很容易地在常規代數語法中添加其他模型。

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EnzFitter 2 酵素動力學資料軟體

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COSMOsim3D and COSMOsar3D 生命科學軟體

ADF 2020 量子化學軟體

ADF(阿姆斯特丹密度泛函數,Amsterdam Density Functional)是用於計算氣相或溶液環境中的原子和分子的  Fortran 程序。它可用於各種領域的研究,如分子光譜,有機和無機和化學,晶體學和藥物化學。ADF 軟體套件中的BAND程式是用於研究周期體系:晶體,表面,以及聚合物。

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ADF 2020 量子化學軟體