This advanced molecular modeling program is the result of over 20 years of development at a major chemical company. Molecular Modeling Pro has most of the advanced features available in expensive PC-based molecular modeling programs and more! It probably has the most physical property calculations from structure of any program sold for the PC.
Molecules are easily constructed with your mouse and pull-down menus. The program can display molecules as wire frame, ball and stick, spheres and dot surface models. Up to 5000 atoms and 40 molecules can be displayed on the screen at a time and minimized using the MOLY minimizer. In addition, for those with WIN 95/98 or WIN NT an MM2 minimizer and minimization with MOPAC 6.0 is also included. The AMBER minimizer in ChemSite Pro is also accessible from within MMP (requires ChemSite Pro). Routines for conformational analysis are also included.
The Molecular Modeling Pro program is:
* physical property estimation program
* 3-D chemical structure drawing program
* chemical data base creation program (used with the companion Molecular Analysis Pro program)
* molecular graphics modeling tool
* reaction/mixture editor
* computer slide show maker
* batch structure printing program
* an unsophisticated structural/reaction searching program
* program capable of converting connection table formats between MOLfiles and MACROMODEL files
I am going give you a list calculations that can be made by this software below. This software is really amazing for QSAR studies.
Mass, size
* Molecular weight
* Van der Waals volume (calculated with geometry)
* Molar volume (van Krevelen type method)
* Surface area (calculated with geometry)
* Lenth, width, depth (current, maximum and minimum calculated by geometry)
* Density (proprietary method for small molecules)
* Mass Percent
Partition coefficients, hydrophobicity, solubility etc:
* Log water octanol partition coefficient (4 methods, Fragment addition generally following the methods of Hansch and Leo, atom based generally following Ghose and Crippen, charge and atom based, and Q Log P after N. Bodor and P. Buchwald, J. Phys. Chem. B, 1997, 101: 3404-3412)
* HLB (hydrophilic lipophilic balance, proprietary method)
* Hydrophilic surface area (proprietary method)
* Percent hydrophilic surface area (proprietary method)
* Polar surface area
* Hydration number
* Water solubility
* Olive oil gas partition coefficient
Properties used in QSAR
* Sterimol properties (L1, B1, B2, B3, B4, B5 and 3 more)
* Hammett Sigma (sigma para, meta, sigma induction (SIND), sigma star)(proprietary method)
* MR (molar refractivity after Ghose and Crippen)
Dipole moment and other charge related properties
* Dipole moment (Modified methods based on Del Re method: G. Del Re, J. Chem. Soc. 4031 (1958); D. Poland and H.A. Scheraga, Biochemistry 6: 3791 (1967); Coefficients modified in MAP 4.0 to take into account pi contributions ; PEOE method: J. Gasteiger and M. Marsili, Tetrahedron 36:3219 (1980); MPEOE (DQP) method: K.T. No, J.A. Grant and H.A. Scheraga, J. Phys. Chem. 94:4732 (1990) and K.T. No, J.A. Grant, M.S. Jhou and H.A. Scheraga, J. Phys. Chem. 94: 4740 (1990); J.M. Park, K.T. No, M.S. Jhou and H.A. Scheraga, J. Comp. Chem. 14:1482 (1993). Semi-empirical Quantum Mechanics methods in CNDO and MOPAC are alternative methods used by MMP to calculate dipole moment.
* Partial charge (many methods - see Dipole moment)
* HOMO/LUMO (via CNDO or MOPAC)
* Hydrogen bond acceptor and donor from charge calculations
Connectivity indices
* Randic, Hall, Kier type connectivity indices 0-4
* Randic, Hall, Kier type valence indices 0-4
* Kier type Kappa shape index 2
* Wiener index
* Chemically Intuitive Molecular Index (F. Burden, Quant. Struct.-Act.Relat. 16:309-314 (1997))
Thermodynamics
* Critical temperature, pressure and volume (after Joback and Reid)
* Normal boiling and freezing point (after Joback and Reid)
* Enthalpy of formation, ideal gas at 298 K (after Joback and Reid)
* Gibbs energy of formation, ideal gas, unit fugacity at 298 K
* Enthalpy of vaporization at the boiling point (after Joback and Reid)
* Enthalpy of vaporization at the boiling point (after Joback and Reid)
* Enthalpy of fusion (after Joback and Reid)
* Liquid viscosity (after Joback and Reid)
* Heat capacity, ideal gas (after Joback and Reid)
* Effective number of torsional bonds (tau) (after S. Yalkowsky et.al.)
* Hydrogen Bond Number (after S. Yalkowsky et.al.)
* Entropy of boiling (after S. Yalkowsky et.al.)
* Effective number of torsional bonds (tau) (after S. Yalkowsky et.al.)
* Heat capacity change on boiling (after S. Yalkowsky et.al.)
* Vapor pressure (after S. Yalkowsky et.al.)
* Vapor pressure (after The Handbook of Chemical Property Estimation Methods)
* Boiling point (after The Handbook of Chemical Property Estimation Methods)
* Parachor (after The Handbook of Chemical Property Estimation Methods)
* More properties are available through the MOPAC program included., such as heat of formation, ionization potential and many more.
Polymer and Surfactant properties:
* Solubility parameter
* 3-D solubility parameters (dispersion, polarity and hydrogen bonding)
* Water content of polymers at different relative humidities
* Melt transition temperature
* Glass transition temperature
* Chain length (van Krevelen Z)
* Surface tension of liquids
* Surface tension in water
* Molecular weight, molar volume, van der Waals volume, surface area (listed above)
* HLB, hydrophilic surface area, % hydrophilic surface area (listed above)
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Chemcraft
Chemcraft is a graphical program for working with quantum chemistry computations. It is a convenient tool for visualization of computed results and preparing new jobs for the calculation. Chemcraft is mainly developed as a graphical user interface for Gamess and Gaussian program packages.
For working with other formats of calculations, the possibility to import/export coordinates of atoms in text format can be easily used. Chemcraft does not perform its own calculations, but can significantly facilitate the use of widespread quantum chemistry packages. Chemcraft works under Windows and Linux (but the Linux version has some disadvantages).
The main capabilities of the program include:
* Rendering 3-dimensional pictures of molecules by atomic coordinates with the possibility to examine or modify any geometrical parameter in the molecule (distance, angle);
* Visualization of Gamess, Gaussian, NWChem, ADF, Molpro, Dalton, Jaguar, Orca output files: representation of individual geometries from the file (optimized structure, geometry at each optimization step, etc), animation of vibrational modes, graphicalrepresentation of gradient (forces on nucleus), visualization of molecular orbitals in the form of isosurfaces or colored planes, visualization of vibrational or electronic (e.g. TDDFT) spectra, possibility to show SCF convergence graph, and some other features;
* Different tools for constructing molecules and modifying molecular geometry: using standard molecular fragments, "dragging" atoms or fragments on the molecule's image, utility for setting a point group, and other possibilities;
* Producing publication-ready images of molecules in customizable display modes, containing required designations (labels, lines, etc);
* Some additional utilities for preparing input files: visual construction of Z-matrixes, automatic generation of input files with non-standard basis sets, converting MOs read from an output file into the format of input file.
The program combines advanced graphical user interface and wholesome features designed for practical use. Chemcraft provides very detailed structured visualization of output files, based on dividing a file into separate elements and presenting them in hierarchical multi-level list; this feature allows one to easily analyze complicated files, such as scan jobs, IRC jobs, or multi-jobcalculations. The graphical engine of Chemcraft does not require any hardware acceleration.
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HyperChem V8.0
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HyperChem is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics, HyperChem puts moremolecular modeling tools at your fingertips than any other Windows program.
HyperChem 8 has been prepared to provide reliable computation in this new environment. In some cases, however, manufacturers’ graphics drivers (OpenGL drivers) have not proved to yet be up to the earlier standards of Windows XP. Where problems have been seen, installation of a new driver from the graphics card manufacturer has often eliminated any problem. To use HyperChem effectively, one should have a good graphics card and a compatible newer driver. Any graphics hardware should be sufficient to run HyperChem. However, inexpensive machines will often have graphics hardware, included on the motherboard, that results in relatively slow manipulation of large molecules, compared to that with a modern 3rd-partygraphics card.
Third-Party Interfaces
New Batch Capabilities
Universal Use of Double Precision
Undo and Redo Capabilities for Model Building
Easy Access to Molecules via a Recent File List
Geometric Measurement Involving Points, Lines, and Planes
A Chemical Substituent Operation
Revised Toolbar with Easier Access to Model Building
Calculation of Entropies and Free Energies
Calculation of Heat Capacities
Calculation of Zero-Point Energies
Computation of Rate Constants
Computation of Equilibrium Constants
New Semi-empirical Method, RM1
Further Capabilities for MP2 Perturbation Energies
Separation of Configuration Interaction from Single Points
Display of Line Width Envelopes for IR and UV Spectra
Separation of MM-QM Capabilities from Current Selection
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CHEMIX School v3.50
CHEMIX School is an educational tool for learning chemistry. It is geared toward college-level chemistry, but is also appropriate for high-school students, chemists, and teachers. It is equipped with a periodic table containing history, 19 physical properties + number of stable isotopes, abundance, atomic mass, spin, resonance frequencies, relative receptivity, magnetic moment, quadropole moment and magnetogyric ratio for all stable isotopes.
Also included are physical properties of more than 2500 unstable isotopes such as: atomic mass, half-life, decay modes, decay energy, particle energy, particle intensities,spin and magnetic moment including decay trees for 600 decays. It is also equipped with a molecular 3-D viewer, calculator, curve fit, function plot, data manipulation, derivatives, definite integrals for one and two funcions, ternary phase diagram plotter, binary phase diagram plotter, trend plots of physical/chemical properties of the elements, spline interpolation, conversion table (temperature, pressure, energy, power, lenght and mass), solubility chart for inorganic compunds used in inorganic analysis, dictionary, and advanced calculators for molecules (Mol, mass and mass%), thermochemistry , electrochemistry, weak acid/base/buffers, acid-base indicators table, solubility (Ksp) and common ion effect calculator, gas equations, spectroscopy assignment tool (NMR H[1] C[13], IR and MS) and stoichiometry (chemical equation balancer that also balances chemical equations containing free electrons). Ability to insert colors and angled text in graphics. Hi resolution print and copy to clipoard. Chemistry lessons and problems are included. Both english and norwegian versions are available. Software for chemistry students (high schools, colleges) and chemists. Write and balance chemical equations interactive. Learn about elements, symbols, periodic table, weak acid and base, solubility product, nmr spectroscopy, ir spectroscopy, mass spectrometry, thermochemistry, electrochemistry, curve fitting, conversions, 3d viewer, symbols, atoms, formulas, elements, isotopes and more.
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Chemical Reagent Calculator v2.0
This is a tool assisting laboratory technicians and scientists in preparing chemical reagents and solutions.
This program will calculate & instruct you in how to prepare.....
1. Molar solutions, by using built in atomic weights.
2. Percentage solutions from stock solutions.
3. Anhydrous solutions.
You can print out the instructions for your desired solution, as well as a label to fix to your preparation. You will find the program extremely simple to use with minimal training required. Making solutions has never been easier!
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ACDLabs/Chemsketch Pro Version 10
.
2. Open serial.txt
3. copy the key
4. open register.exe
5. Add New Key.
Download:
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ACDLabs/ChemSketch Pro Version 6
Advanced Chemistry Development, Inc., (ACD/Labs) is a chemistry software company offering solutions that truly integrate chemical structures with analytical chemistry information to produce ChemAnalytics®. ACD/Labs creates innovative software packages that aid chemical research scientists worldwide with spectroscopic validation of structures, elucidation of unknown substances, chromatographic separation, medicinal chemistry, preformulation of novel drug agents, systematic nomenclature generation, and chemical patenting and publication. Combined, ACD/Labs' solutions create an analytical informatics system that provides dramatic feed-forward effects on the chemical and pharmaceutical research process. Founded in 1994, and headquartered in Toronto, Canada, ACD/Labs employs a team of over 145 dedicated individuals whose continual efforts carry ACD/Labs' innovative technologies into pharmaceutical, biotech, chemical, and materials companies throughout the world. Information aboutAdvanced Chemistry Development and its products is available at [ندعوك للتسجيل في المنتدى أو التعريف بنفسك لمعاينة هذا الرابط]
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Molecular Operating Environment 2008.10
Pharmacophore Discovery
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Scaffold Replacement
Pharmacophore Elucidation
Pharmacophore Search
High Throughput Conformational Analysis
Pharmacophore Query Editor
Pharmacophore Consensus
Protein Modeling & Bioinformatics
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Protein Structure & Family Databases
Fold Identification
Structural Family Analysis
Mutation & Rotamer Exploration
Multiple Alignment
Homology Modeling
Structural Quality Assessment
Medicinal Chemistry Applications
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MOE/web
LigX : Ligand Explorer
Ligand:Protein Interaction Diagrams
Molecular Surfaces and Maps
Scaffold Replacement
Molecular Descriptors
Flexible Alignment of Small Molecules
Molecular Modeling & Simulations
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Builders & Data Import/Export
Molecular Mechanics & Dynamics
Implicit Solvent Electrostatics
Conformational Analysis
Flexible Alignment of Small Molecules
Diffraction Simulation
Quantum Calculations
Structure-Based Design
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Active Site Detection
Ligand:Protein Interaction Diagrams
Molecular Surfaces and Maps
Protonate3D
Ligand-Receptor Docking
Multi-Fragment Search
LigX : Ligand Explorer
Cheminformatics & QSAR
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SD Pipeline Command Line Tools
Tautomer and Titration Enumeration
Molecular Descriptors
Similarity, Diversity & Fingerprints
High Throughput Conformational Search
QSAR/QSPR Predictive Modeling
Consensus Modeling
High Throughput Discovery
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VSA Descriptors
HTS-Binary QSAR
Focused Combinatorial Library Design
Diverse Combinatorial Library Design
Combinatorial Library Enumeration
RECAP Analysis and Synthesis
Methods Development & Deployment
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Scientific Vector Language (SVL)
Background Computing
Cluster Computing
Computer Platforms
Java Subsystem
MOE/web
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