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Last Modified 7 Sep 2007 |
Molecular Modeling and Structure-based Drug Design Systems
HyperChem - A Sophisticated Molecular Modeling Environment -
Excellent Molecular Modeling Functions Unique Molecular Drawing System such as drawing on paper with a pencil Molecular Cut & Paste Functions Automatic 3D Function of molecular formula Automatic Protonation Function Automatic Force Field Parameter Setting Function Amino Acid, Nucleic Acid, Sugar, Polymer, and Crystal Edit Functions RMS Fitting and Molecular Overlay Functions Conformation Search Function
Comprehensive Computational Chemistry Environment
Molecular Mechanics MM+, Ambers, Amber2, Amber3, Amber94, Amber96, Amber99, Bio+83, Bio+85, Charmm-19, Charmm-22, Charmm-27, Opls, Custom Semi-empirical Molecular Orbital Theory Extended Huckel, CNDO, INDO, MINDO3, MNDO, MNDO/d, AM1, PM3, ZINDO/1, ZINDO/s, TNDO Ab Initio Molecular Orbital Theory Hartree-Fock, MP2, CI Density Functional Theory Single-Point Calculations Geometry Optimization Calculations Molecular Dynamics Molecular Dynamics, Langevin Dynamics, Monte Carlo
Minimization Algorithm Steepest Descents, Flecher-Reeves, Polak-Ribiere, Eigenvector Following, Newton-Raphson, Conjugate Directions Vibration Analysis Transition State Analysis NMR Analysis QSAR
Various Rendering Functions Selective Display Function Custom Coloring Function Labeling Functions Symbol, Name, Number, Type, Charge, Spin, Mass, Chirality, Basis Set, RMS Gradient, Residue Name, Residue Number, Residue Name+Number, Bond Length, Bond Order, Custom Molecular Display Stick, Ball, Ball & Stick, CPK, Tube, Dot Molecular Orbital, Electrostatic Potential, Electron Density, and Spin Density Maps 2D, 3D, Mesh, Jorgensen-Salem, Line, Flat, Shaded Surface, Gouraud Shaded Surface, Translucent Surface Hydrogen Bonding Dipole Moment OpenGL Secondary Structure and Ribbon Display Reaction Coordinate, NMR, and Vibration Charts
Development Environment C, C++, Fortran, Tcl/Tk, and DDE Scriptable
Compatibility PDB, ENT, Cartesian, Z-Matrix, ISIS, MDL, TRIPOS, ChemDraw
Homology Modeling for HyperChem and Docking Study with HyperChem are the latest molecular modeling packages for performing the structure-based drug design using HyperChem and Gaussian programs.
* HyperChem is a registered trademark of Hypercube, Inc. *" Gaussian is a registered trademark of Gaussian, Inc.
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