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A high level interface to SCOP and ASTRAL implemented in Python

โœ Scribed by James A Casbon; Gavin E Crooks; Mansoor AS Saqi

Book ID
115000226
Publisher
BioMed Central
Year
2006
Tongue
English
Weight
297 KB
Volume
7
Category
Article
ISSN
1471-2105

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โœ Markus J. Loferer; Hannes H. Loeffler; Klaus R. Liedl ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 134 KB

## Abstract The implementation of a hybrid QMโ€“MM approach combining __ab initio__ and density functional methods of TURBOMOLE with the molecular mechanics program package CHARMM is described. An interface has been created to allow data exchange between the two applications. With this method the eff