We summarize here mainly recent developments in this area of research where the emphasis is on methodology issues and less on applications. While significant progress has been made (see reviews in ), in many cases the efficiency (or accuracy) of existing methods is unsatisfactory and the need for new ideas has kept this field highly active. However, calculation of F( S) by computer simulation is extremely difficult, and considerable attention has thus been devoted in the last 50 years to this subject. The free energy defines the binding affinities of protein-protein and protein-ligand interactions, it also quantifies many other important processes such as enzymatic reactions, electron transfer, ion transport through membranes, and the solvation of small molecules. ![]() F constitutes the criterion of stability, which is essential for studying the structure and function of peptides, proteins, nucleic acids, and other biological macromolecules. S is a measure of order where changes in the S of water lead to the hydrophobic interaction – the main driving force in protein folding. ![]() The absolute entropy, S and the absolute Helmholtz free energy, F (or G – Gibbs free energy) are fundamental quantities in statistical mechanics with a special importance in structural biology.
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