Computational Chemistry
FOUR Levels of Computational Chemistry: Introduction
1. Ab initio and DFT methods
2. Pseudo and linear scaling methods
Slide show by Goddard
3. Classical molecular mechanics methods
4. Structure-reactivity and bioinformatics methods
An Introduction to QSAR Methodology by Allen B. Richon,
QSAR at MSI,
QSAR Community,
QSPR Links,
QSAR database,
FOUR Levels of Computational Chemistry: Software
1. Ab initio and DFT (Quantum) -- small molecules up to 100 atoms
Gaussian 94/98,
DMol
in Cerius2
UniChem,
MULLIKEN,
Spartan,
DeFT,
CADPAC,
Q-CHEM,
and MOLPRO
2. Pseudo and Linear scaling methods -- large molecules up to 10,000 atoms
Tight-Binding Molecular Dynamics,
Order-N TBMD,
3. Molecular Mechanic (Classical) -- molecular dynamics of real biological molecules
SYBYL,
GROMACS,
AMBER,
TINKER,
EGO,
CHARMM,
Insight II,
DISCOVER,
NAMD/VMD,
and Sigma
4. QSAR and Bioinformatics (Empirical) -- practical applications in drug design and modeling
Resources of Computational Chemistry
A list of CC Public Software
A List of Computational Chemistry Software
Computational Chemistry Bookshop
EMSL Computational Results DataBase
EMSL Gaussian Basis Set Order Form
Quantum Chemistry Literature DataBase
Simple Molecule PDF database
Brookhaven Protein Databank
Protein GIF collection
The Cambridge Structural Database
Silicon Graphics Teaching Laboratory
A Self-Guided Introduction for college
students and non-professionals by Jack Simons
Public domain Perl tools for computational
molecular biology
Python tools for
computational molecular biology
Last modified: March 22, 1998