Molecular Modeling Pro Plus

分子モデリング データ解析 機能 計算科学 ツール

主な機能

分子モデリング

• Draw in 3-D structures
• Optimize structures with MM2, MOLY, or MOPAC
• Find global minima with Conformational analysis or Quick MM2
• Display as wire frame, ball and stick, dot surface or shaded spheres or a combination of wireframe and spheres
• Rotate in real time
• Calculate over 200 chemical properties from structures
• Semi-empirical quantum chemistry with MOPAC (v. 6) or CNDO
• Create chemical databases with structures and calculated properties
• Create QSAR databases automatically by adding substituents to substructures with substituent values from the literature.
  For more go here for details. For our community models page go here.
• Create databases automatically from subdirectories of molfiles. Minimize whole subdirectories of molfiles automatically.
• Create web pages automatically including rotating molecules.
• Substructure searching of directories of molecules.
• Reaction editor
• Built-in connections to ChemSite’s Amber minimizer and molecular display formats.

データベース

• Database viewing with editing capability. Add new records and fields. Add and edit values as in a spreadsheet.
• Substructure, value and text searching of molecules in the database.
• Spreadsheet or single molecule views. Similarity searching using substructure keys, molecular properties, or 3-D volume and charge distributions.
• Connection to ChemSite allows viewing of molecules in MMP+ databases in ChemSite on the fly.
• Some reaction database capability.
• Reads Microsoft ACCESS, Molecular Analysis Pro csv, tab-delimited text, comma delimted text, MDL SD File, and XML formats.
• Writes to Microsoft ACCESS, MAP csv, tab-delimited text, MDL SD File, XML, html web page, and Microsoft Excel formats.
• Database size limited by available memory (256 field limitation.)
• Sort and subset by value.

データ解析

• 総当たりおよびステップワイズ法、予測二乗和(PRESS)統計分析、残差プロットなどを含む重回帰分析
• Automated substructure fragment model generation. For details go here (New with version 8.)
• Partial least squares regression (PLS) with cross-validation.
• Principle Components Analysis
• 2-D x-y plots with many options
• 3-D plots, contour plots, 4-D rotating graphs
• Includes extensive tutorial on use of the program for data analysis in the on-line Help

システム要件

Operation System: Windows XP, Vista, 7, 8, 8.1, 10

検索キーワード:
MGNMS / ChemicaElectrica Gateway / Chemsite Pro / 重回帰分析 / 分子科学計算 / 分子力学 / 力場 / 機械学習 / 量子力学 / マテリアルズ・インフォマティクス / ケモインフォマティクス / Chemical calculations / Magnetic properties / Mathematical methods

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