Open Directory - Science: Chemistry: Computational
See also: This category in other languages: - Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, including effective core potentials. - Provides several tutorials related to molecular modeling, directory of software and links to databases. - Periodic table, element information, glossary and tools. - 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 tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. - 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
