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.
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
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.
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