Chemistry Computational
Below are some useful links about Computational on Chemistry:
|
|
|
| Australian Computational Chemistry Via the Internet Project - A set of web-based teaching modules as well as links to related sites. |
| Cambridge University Silicon Graphics Teaching Laboratory - An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases. |
| Centre for Molecular Modeling - Provides several tutorials related to molecular modeling, directory of software and links to databases. |
| Computational Chemistry and Organic Synthesis - A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. |
| Computational Chemistry Comparison and Benchmark Database - 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. |
| Computational Chemistry List - 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 |
| Doubly Nudged Elastic Band Method - A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency. |
| MathMol - Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials. |
| MatHub - Features current and background information about molecular modeling and informatics for chemistry and materials science. |
| Molecular Docking Web - Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources. |
| Molecular Modeling for Organic Chemistry - Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information. |
| QSAR World - Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature |