An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.

Provides several tutorials related to molecular modeling, directory of software and links to databases.

A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.

NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.

A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives

A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.

Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.

Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.

Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.

Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature