Molecular Dynamics Computer Modelling and Protein Engineering
Identifieur interne : 004815 ( Main/Exploration ); précédent : 004814; suivant : 004816Molecular Dynamics Computer Modelling and Protein Engineering
Auteurs : O. Tapia [Suède] ; O. Nilsson [Suède]Source :
- NATO ASI Series [ 1389-2185 ]
Abstract
Abstract: A set of molecular dynamics computer simulation studies applied in protein design is reviewed. The picture begins to emerge that with present day force fields and molecular dynamics simulation techniques the essentials of proteins’ structural and dynamical features around their native states may be obtained. The perspective of computer simulation as a tool in molecular engineering is explored. We discuss modelling of collective motion in proteins’ secondary structural elements, thermal stability of protein structures, differential stability in protein folds and surface plasticity properties of proteins. Properties of the following proteins are touched: the carboxy terminal fragment of the L7/L12 ribosomal protein from Escherichia coli, the potato carboxypeptidase A protein inhibitor, bacteriophage T4 glutaredoxin and the retinol binding protein. Appended are discussions of the chemical mechanism of hydride transfer in horse liver alcohol dehydrogenase, the fundamentals of interactive dynamical computer graphics analysis and a survey of the theoretical framework of molecular dynamics simulations.
Url:
DOI: 10.1007/978-94-011-2538-3_6
Affiliations:
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