COSMOtherm 量子化學軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

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 is the first publicly available and most advanced implementation of the COSMO-RS theory, which was published by A. Klamt at Bayer in 1995. He started COSMOlogic a few years later to focus on the advancement of COSMO-RS and COSMOtherm. COSMOtherm has found widespread use in many industrial branches related to chemistry, pharmaceutics, consumer goods or fragrances.
  • 價格

COSMOtherm:

Predicting Solutions since 1999
COSMOtherm is the universal tool for predictive property calculation of liquids, and combines quantum chemistry and thermodynamics in a unique fashion. It calculates the chemical potential of almost any molecule in almost any pure or mixed liquid at variable temperature, i.e. it predicts how happy a molecule is in a certain liquid environment. This is the key for the prediction of a multitude of properties required in industrial applications or academic research, including solubility, partitioning, vapor pressure, and complete phase diagrams. In contrast to several other available methods COSMOtherm is able to predict properties as function of concentration and temperature by applying thermodynamically consistent equations.

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
  • • 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)

Limitations
  • • 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)

ADF 2019 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。

特價0

ADF 2019 量子化學軟體
ADF 2019 量子化學軟體

CalcuSyn v2 劑量效應分析軟體

Calcusyn是一個劑量效應分析器節目單及多種藥物。它使用位數效應法,以量化的影響,藥物組合,以確定他們是否給予更大的影響,共同表示,預計從一個簡單的總結對他們個人的影響。數據錄入,存儲與其他軟體如試算表和文字處理器是直截了當。數據可被加工個別藥品和恆比和非恆定比例組合多達6種化學物質。程式自動圖表數據並製作報告簡要統計所有藥品和詳細的分析藥物相互作用包括組合指數和能譜分析。

特價0

CalcuSyn v2 劑量效應分析軟體
CalcuSyn v2 劑量效應分析軟體

COSMOsim3D and COSMOsar3D 生命科學軟體

The COSMO-RS method has proven the σ-profiles as the crucial information for most ADME properties as solubility, blood-brain-partition coefficients, and intestinal absorption, and even for many adsorption phenomena. Considering this fundamental importance of the σ-profiles for surface interactions of molecules in liquid states, they most likely also carry a large part of information required for the estimation of desolvation and binding processes, which are responsible for the inhibition of enzyme receptors by drug molecules. Thus a high similarity with respect to the σ-profiles appears to be

特價0

COSMOsim3D and COSMOsar3D 生命科學軟體
COSMOsim3D and COSMOsar3D 生命科學軟體

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