Computational Chemistry Science

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

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

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