Last Modified

   15 February 2017

Molecular Modeling and Structure-based Drug Design Systems

Homology Modeling for HyperChem Logo Gaussian Interface for HyperChem Logo Full-Auto Interactive, Muti-layer ONIOM Interface Logo Docking Study with HyperChem Logo Mol Dimension Logo Virtual Screening System Technology The Next-generation Drug Design Technology Drug Design Methodology for Organic Chemists

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



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



   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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