A computational chemistry tool with molecular modeling and data analysis functions introduced on the Unipos website Molecular Modeling Pro Plus is no longer on sale.
Molecular Modeling Pro Plus is software for computational chemistry with molecular modeling, database and data analysis capabilities.
Draw 3D molecular models with beautiful graphics and optimize molecular structure, create and edit molecules and properties databases, automatically create and edit QSAR substituent databases, and public domain of molecular orbital calculation programs (MOPAC, CNDO) And quantum mechanics calculation is also possible.
In data analysis, there are two methods for automatically generating models, QSAR / QSPR models, which are useful for quick statistics.The analysis includes useful tools such as round-robin and stepwise methods, predictive sum of squares (PRESS) statistical analysis, multiple regression analysis including residual plots, PLS, principal components, 2D and 2D charts.
*If you are looking for a replacement product, please feel free to contact us.
Example: NAMD (Nanoscale Molecular Dynamics), an open source molecular dynamics simulation program developed and distributed by the University of Illinois at Urbana-Champaign, is a similar product.The detail is Please refer to here.
Main functions
Molecular modeling
- 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 substantiallys to substructures with eliminating values from the literature.
- Create databases automatically from subdirectories of molfiles.
- Create web pages automatically including rotating molecules.
- Substructure searching of directories of molecules.
- Reaction editor
Database
- 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 capabilities.
- Reads Microsoft ACCESS, Molecular Analysis Pro csv, tab-delimited text, comma delimited 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.
Data analysis
- Multiple regression analysis including brute force and stepwise methods, predicted sum of squares (PRESS) statistical analysis, residual plots, etc.
– Automated substructure fragment model generation.
– Partial least squares regression (PLS) with cross-validation.
– Principle Components Analysis
– 2-D xy 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
Others
-Molecular Modeling Pro Plus is an annual license
・ For academic users, a site license that allows you to use Molecular Modeling Pro Plus in one class (one classroom) for one year will be provided.
(During the license period, students enrolled in the class can download the program to their computer, but one year after purchase, these licenses will expire).
· Includes ChemicaElectrica Gateway program and over 10,700 molecules · ChemicElectrica database with over 100 MB of data
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■This product has been discontinued. |