ChemOffice version 19.0-生化統計分析軟體/新永資訊有限公司

ChemOffice V19.0 分子結構繪圖軟體

ChemOffice V19.0 分子結構繪圖軟體
編號
類別

生化統計分析軟體
介紹

ChemOffice 是一套科學智能的個人生產力工具集成套件，可幫助科學家有效地跟踪他們的工作，更深入地了解他們的數據並專業高效地製作科學報告。
價格

推文

產品規格
ChemOffice V19.0
系統需求

ChemOffice V19.0 Molecular Structure Drawing Software

ChemOffice includes the following applications:
ChemDraw is used by hundreds of thousands of scientists around the world to quickly and effectively to draw molecules and reactions for use in documents and electronic lab notebooks, to search databases, and to generate accurate names from structures and to predict properties and spectra.
ChemDraw for Excel adds chemical intelligence to Excel spreadsheets so that chemists can use Excel’s analysis, sorting and organization tools to further manipulate and enrich sets of compounds and data and explore structure-activity relationships
Chem3D generates 3D models so that chemists can view their compounds in three dimensions to assess shape and properties to maximize activity or specificity
ChemFinder is a chemically-intelligent personal database system that scientists use to organize their compounds and to search for and correlate structures with properties.

系統需求

ChemDraw / ChemOffice 19.0 is qualified against the following:
Windows 7 Professional and Ultimate (32-bit and 64-bit)
Windows 8.1 (64-bit)
Windows 10 (64-bit)
Microsoft Office 2016
Microsoft Office 2019
Microsoft Office 365
Mac OS X 10.13 (High Sierra)
Mac OS X 10.14 (Mojave)
Mac OS X 10.15-Beta (Catalina)
Adobe Acrobat 11

ChemOffice V19.0 分子結構繪圖軟體

ChemOffice 包括以下應用程序：
ChemDraw 被世界各地成千上萬的科學家用來快速有效地繪製分子和反應以用於文檔和電子實驗室筆記本、搜索數據庫、從結構中生成準確的名稱以及預測特性和光譜。
ChemDraw for Excel 為 Excel 電子表格增加了化學智能，以便化學家可以使用 Excel 的分析、排序和組織工具來進一步操作和豐富化合物和數據集並探索構效關係
Chem3D 生成 3D 模型，以便化學家可以從三個維度查看他們的化合物，以評估形狀和特性，從而最大限度地提高活性或特異性
ChemFinder 是一個化學智能的個人數據庫系統，科學家們用它來組織他們的化合物以及搜索結構和屬性並將其關聯起來。

Molpro 2021 量子化學計算軟體

Molpro 是由H.-J設計和維護的用於高級分子電子結構計算的從頭算程序的綜合系統。Werner 和 PJ Knowles，並包含許多其他作者的貢獻 . 它包括用於標準計算化學應用的高效且並行化的程序，例如具有大量泛函選擇的 DFT，以及最先進的高級耦合簇和多參考波函數方法。電子激發態可以使用 MCSCF/CASSCF、CASPT2、MRCI 或 FCI 方法或響應方法（如 TDDFT、CC2 和 EOM-CCSD）進行處理。有許多模塊用於計算分子特性、幾何優化、諧波和非諧波振動頻率的計算以及進一步的波函數分析。分析能量梯度可用於 DFT、HF、MP2、MP2-F12、CCSD、CCSD-F12、DCSD、QCISD、QCISD(T)、CASSCF 和 CASPT2。密度擬合（DF 或 RI）近似可以將 DFT 和 MP2 計算加速到數量級的大基組，和明確相關的方法 [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] 最小化基組不完整性誤差，以使用三重 zeta 基組產生接近 CBS 質量的結果。結合局部近似和高效並行化，高級方法 [PNO-LMP2-F12、PNO-LCCSD(T)-F12] 可應用於化學感興趣的大分子，產生前所未有的準確性（最近的評論見WIREs Comput Mol Sci

PQS ab initio 4.0 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.

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