Associations
(6)
Electronic Structure
(12)
Journals
(15)
Molecular Dynamics
(14)
Molecular Mechanics
(2)
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Monte Carlo
(4)
People
(18)
Research Groups
(47)
Structure and Image Repositories
(6)
CMM
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
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.
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.
Doubly Nudged Elastic Band Method
A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
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
Cambridge University Silicon Graphics Teaching Laboratory
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
Australian Computational Chemistry Via the Internet Project
A set of web-based teaching modules.
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 and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
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.
MatHub
Features current and background information about molecular modeling and informatics for chemistry and materials science.
Molecular Modeling
Links to information on chemical structures, graphics, slide shows, and modeling experiments.
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.
MathMol
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
Computational Chemistry Roadmap
Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
Molecular Docking Web
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
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