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Top: Science: Chemistry: Computational:

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• Science: Chemistry: Software  (222)

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» 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

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