Manchester Centre for Biophysics and Catalysis (MCBC)

Computation and theory

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Computational and theoretical chemistry provide insight into the properties of small molecules, macromolecules and their interactions. Its second goal and more ambitious is to make predictions independent from experiment. This is achieved by combining quantum, classical and statistical mechanics with modern computational techniques. We exploit the synergy between experiment and computation to further our understanding of biological systems. A major challenge is to model the chemical reactions of large and complex molecules to chemical accuracy. A range of new quantum mechanical methods are used which are tailored to the size of the system being investigated. There is a need for more accurate force fields, designed along novel and more rigorous principles, which is actively pursued in the MIB. Many of the applications using existing tools have been focused on biological problems, involving, for example the prediction of drug potency, analysing macromolecular dynamics and showing the importance of quantum processes in enzyme systems.

Computational biology can also place molecular interactions into the wider genomic and proteomic context, providing a link between detailed analysis of enzymes and their roles in metabolic networks. For example, evolutionary information is of great value in assessing both the mechanistic roles of individual amino acids and the importance of entire pathways. In other applications, bioinformatics is used to assess what general properties differentiate enzymes from non-enzymes or one EC class from another. This top-down approach, from large-scale comparisons of structure and sequence, combines with bottom-up computational chemistry methods and experiment to form one of the developing interfaces in the Centre.