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Lehrmittel
- Advanced
Chemistry Development Educator's Page (Advanced Chemistry Development) - Freeware
and inexpensive software for schools, colleges and universities from Advanced
Chemistry Development. The page is constantly updated with new tools for the educator
including free ChemSketch templates for Newman Projections and electron-dot diagrams.
- AMSOL
- The currently available version of AMSOL is version 5.4.1. it simulates an aqueos
environment in semi-empirical calculations. AMSOL 5.4.1 contains solvation models
SM1, SM2, SM3, SM2.1, and SM3.1 for free energies of solvation in aqueous solutions,
and it contains solvation model SM4 for solvation energies in alkane solvents.
- Calculating
Electronic Excited States - Text.
- Computational
Chemistry (University of Bern) - Links.
- Computational
Chemistry (Yahoo) - List of Links.
- Computational
Chemistry Comparison and Benchmark DataBase
- Computational
Chemistry and Organic Synthesis (University of Nijmegen) - Types of coordinates,
z-matrices, input files; How to locate a Transition State, More theory, Programs
used, file formats and conversion, Literature and pointers to WWW sites.
- Computational
Chemistry/Molecular Modeling Sites - List of Links.
- Computational
Modeling of Molecular Vibrations - Text.
- Computational
Techniques in the Drug Design Process - Text.
- COSMO
- Berechnung thermodynamischer Stoffdaten auf der Grundlage quantenchemischer
Rechnungen.
- Cryogenic
Challenge : A "Real-Life" Parallel Application - This article describes how
one chemistry research project was rescued from the ages by parallel computing.
- Dalton
Quantum Chemistry Program (University of Oslo) - List of Links.
- Finding
Transition Structures - Text and Image.
- GAMESS
(General Atomic and Molecular Electronic Structure System) - free package which
includes both semi-empirical and ab initio methods. Graphics codes are also available.
- Geometry
in Action - Molecular Modeling.
- Hyperchem
7.5 - HyperChem is a sophisticated molecular modeling environment that is
known for its quality, flexibility, and ease of use.
- Linux4Chemistry
Software
- MacroModel
- Versatile, full-featured program for molecular modeling.
- Macromolecular
Viewer (Cabrillo College, Aptos, California) - Multimedia Database (Text &
Images)
- MathMol Home Page
(New York University) is designed to serve as an introductory starting point for
those interested in the field of molecular modeling.
- Molecular
Modelling (ChemLin) - Links.
- Molecular
Modeling Gallery - Polymers and Polymer Simulations, Dendrimers, Proteins
and Protein Simulations, Molecular Rheology: Modeling flow and transport properties,
Nanotechnology, Ceramics, Semiconductors, Alloys, Ceramics, Semiconductors, Alloys.
- Molecular
modeling glossary
- Molecular
Modelling Database (MMDB) (National Center for Biotechnology Information,
National Library of Medicine, NIH) - The Structure Group at NCBI has created an
up-to-date database of 3-dimensional macromolecular structures along with a rich
set of tools for comparing and visualizing structures and sequences.
- Molecular
Modelling / Visualisation Resources - List of Links.
- Molecular
Structure Calculations (Colby College, Waterville, Maine) - Multimedia Database
(Text & Images) - The Molecular Structure Input Form will allow you to calculate
molecular properties such as bond lengths, angles, atomic charges, the dipole
moment, bond orders, and molecular orbital energies.
- Moleculat
Viewing Gallery (Dublin City University) - Multimedia Tutorial (Text &
Images) - The viewing gallery currently contains over 280 molecules, organised
alphabetically and viewable in pairs in adjacent viewing frames.
- MOLSCAT:
quantum non-reactive molecular scattering - FORTRAN code for quantum nonreactive
molecular collision dynamics is available as well as collision rates for interstellar
molecules.
- Overview
of Computational Chemistry - Text and Table.
- QM/MM
- Text.
- Quantitative
Structure-activity Relationship (QSAR) - Text.
- Quantitative
Struktur-Wirkungs-Beziehung - Text.
- Quantum
Dynamics of Benzene (University of Texas) - This animation illustrates the
quantized energy levels of the benzene molecule.
- QSAR
(Quantitative Structure Activity Relationship) (ChemLin) - Links.
- Scientific
Visualization - Taming the masses - This article deals with specific types
of scientific visualization packages available to chemistry researchers.
- Software
für den Aufbau und die Darstellung molekularer Strukturen (Deutsches
Krebsforschungszentrum Heidelberg)
- TINKER
- Software Tools for Molecular Design.
- Web
interfaces to molecular dynamics and quantum chemistry packages (University
of Leeds)
- WHAT IF - WHAT
IF is a versatile molecular modelling package that is specialized on working with
proteins and the molecules in their environment like water, ligands, nucleic acids,
etc.
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