CS Chem3D Pro lets you explore the three dimensional nature of a molecule in order to gain insight into its behavior. Find low energy conformations with molecular mechanics or observe molecular dynamics simulations. Explore protein domains by quickly identifying residues.

CS MOPAC Pro is a fully functional semi-empirical calculation engine that works with Chem3D Pro. CS MOPAC Pro computes properties, optimizes transition state and equilibrium geometries, and takes full advantage of the AM1, PM3, MNDO, and MINDO/3 potential functions.

Complemented by ChemDraw and ChemFinder within CS ChemOffice, CS Chem3D and CS MOPAC demonstrate the power of 3D modeling seamlessly integrated with excellent chemical structure drawing, substructure searching and other information management tools.

The lastest version of CS Chem3D and CS MOPAC Pro is for Windows 95, 98 and NT, Mac and PowerMac. Chem3D Pro is no longer available as a stand-alone product, but can be purchased/upgraded as part of the ChemOffice suite.

Features

CS Chem3D Ultra & MOPAC Pro
Premier Modeling, Visualization & Analysis

• Calculate heat of formation, solvation energy, dipoles, charges, UHF and RHF spin densities
• Optimize transition state geometries
• AM1, PM3, MNDO, MINDO/3 methods
• Advanced MOPAC 93 engine
• Model types: ribbons, space filling (CPK), cylindrical bonds, ball & stick, and wire frame
• Display options: van der Waals dot surfaces; single-point light source color shading - New
• RasMol-like protein ribbons and sticks - New
• Create 3D models from ChemDraw or ISIS/Draw
• Polypeptide builder; residue recognition - New
• Real-time large molecule rotation - New
• Supports Brookhaven PDB, MacroModel, MDL MOLFILE, MSI MOLFILE, Chemical Abstracts via SMD, Beilstein ROSDAL (export), Tripos SYBYL MOL & MOL2, Cambridge Structural Database, MOPAC, EPS and PICT
• GIF format for WWW publishing - New
• View, rotate and print models from WWW or disk
• Works with Netscape Navigator and Microsoft Internet Explorer
• Includes Software Developer's Kit
  • Supports OLE Automation on Windows
  • Supports Apple Events on MacOS

• MM2 minimization and molecular dynamics
• Dock ligand and substrate molecules
• CS MOPAC Std included to optimize geometries with AM1, PM3, MNDO, and MINDO/3 - New
• Calculate steric energy, bond lengths, interatomic distances, bond and torsional angles

Computational Add-Ons

• Interactive Simulations Sculpt( for real-time molecular modeling
• Dihedral driver and Monte Carlo conformational search - Mac
• Visual Basic OLE automation (Windows) and AppleScript (Mac) - New
  

Textbook & ChemOffice Ltd Bundles

• McGraw-Hill: Organic Chemistry (Carey) - New
• Saunders College Publishing: Organic Chemistry (Brown), Biochemistry (Garrett & Grisholm)