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Tips for Users
Molecular Modeling Pro Plus
Molecular Modeling Capabilities (Version 8.0)
- 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.
- 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.
- Multiple regression including brute force and stepwise methods, PRESS analysis, plots of residuals etc.
- 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.
Includes the ChemicaElectrica Gateway program and ChemicElectrica database of over 10,700 molecules and over 100 Megabytes of data.
Ask us about training for use of this program.
Molecular Modeling Pro is only available on the Windows platform. It has been tested on Windows XP, Vista, 7, 8, 8.1, and 10.
Academic users get a one
classroom, one year site license with purchase of the program. Students
may permanently download the program to their computer. One year after
purchase the download option expires and you should buy a new program.
Order this program from our On-line Store.