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• Dissertation
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### Molecular flexibility in crystal structure prediction

Kazantsev, Andrey
The British Library
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Title: Molecular flexibility in crystal structure prediction
Author: Kazantsev, Andrey
Publisher: Imperial College London
Date: 2011
Subject: Physics
Description: The packing of molecules in solids greatly affects the properties of the bulk materials. This is particularly important for the pharmaceutical industry, where the discovery of crystal forms at a late stage of process development can have disastrous consequences. As a result, the importance of polymorphism in crystal structures of organic molecules has been recognised for many years. This thesis presents computational developments that can complement experimental form screening of molecules for which conformational flexibility is significant. Current methods for crystal structure prediction are limited by the extent of molecular flexibility that can be practically handled due to the prohibitive computational cost associated with quantum mechanical calculations integrated in most of the successful approaches. In order to reduce the number of quantum mechanical evaluations, local approximate models can be defined for the estimation of the intramolecular energy, molecular geometry...
Identifier: 10.25560/9079 (DOI)
• Dissertation
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### Molecular Flexibility in Crystal Structure Prediction

Kazantsev, Andrey, Kazantsev, Andrey
Spiral (Imperial College London)
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Title: Molecular Flexibility in Crystal Structure Prediction
Author: Kazantsev, Andrey; Kazantsev, Andrey
Contributor: Pantelides, Costas; Adjiman, Claire; Engineering and Physical Sciences Research Council (EPSRC) and the Overseas Research Students Awards Scheme (ORSAS).
Publisher: Imperial College London ; Chemical Engineering and Chemical Technology
Date: 2011
Description: The packing of molecules in solids greatly affects the properties of the bulk materials. This is particularly important for the pharmaceutical industry, where the discovery of crystal forms at a late stage of process development can have disastrous consequences. As a result, the importance of polymorphism...
Identifier: 10.25560/9079 (DOI)
• Several versions

### Putative plasmid prophages of Bacillus cereus sensu lato may hold the key to undiscovered phage diversity

Piligrimova, Emma G, Kazantseva, Olesya A, Kazantsev, Andrey N, Nikulin, Nikita A, Skorynina, Anna V, Koposova, Olga N, Shadrin, Andrey M
Scientific Reports, 2021, Vol.11 [Peer Reviewed Journal]

• Several versions