Fundamentals of Molecular Modelling
Molecular modelling is an important growth industry in chemistry, practised by many young scientists, and more often because of the appeal of computers than a desire to understand the fundamentals of the subject. There is a danger that the cowboys of the keyboard could turn a serious pursuit into disrepute and a circus of pretty pictures, unless the balance is restored by noting the scientific importance of the basic principles. From another point of view molecular mechanics has established itself as the only reliable computational technique that allows of unbiased modelling of molecular properties, albeit without recourse to fundamental theory.
KeywordsTranslational Symmetry Mosaic Block Deformation Density Crystallographic Result Unbiased Modelling
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