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Top: Science: Chemistry: Computational:
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      • Australian Computational Chemistry Via the Internet Project - - A set of web-based teaching modules.
      • Cambridge University Silicon Graphics Teaching Laboratory - - An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
      • CMM - - Center for Molecular Modeling: 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 archive.
      • Computational Chemistry Resources - - Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
      • Computational Chemistry Roadmap - - Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
      • Doubly Nudged Elastic Band Method - - A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
      • EPSRC National Service for Computational Chemistry Software - - Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
      • First Principles Research, Inc. - - Research Theorists in Physics and Chemistry.
      • Intertek ASG Computational Chemistry Group - - Services provided by the group include the calculation of molecular properties using computational chemistry, the management, analysis, visualisation and modelling of data, training, consultancy and problem solving.
      • 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 - - Links to information on chemical structures, graphics, slide shows, and modeling experiments.
      • 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.

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      Computational - Science - Chemistry - Computational
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