TAILIEUCHUNG - Thermodynamics Interaction Studies Solids, Liquids and Gases 2011 Part 2

Tham khảo tài liệu 'thermodynamics interaction studies solids, liquids and gases 2011 part 2', kỹ thuật - công nghệ, cơ khí - chế tạo máy phục vụ nhu cầu học tập, nghiên cứu và làm việc hiệu quả | 40 Thermodynamics - Interaction Studies - Solids Liquids and Gases and the protein. In our study we demonstrated an increase in protein dynamics upon binding longer-chained ligands. This observation provides an explanation for the enthalpyentropy compensation across these structurally distinct ligands. 5. Conclusions The notion of the binding event being the result of shape complementarity between ligand and protein binding site key-and-lock model has been a paradigm in the description of binding events and molecular recognition phenomena for a long time. The recent discovery of the important role played by protein dynamics and solvent effects as well as the enthalpy-entropy compensation phenomenon challenged this concept and demanded the thorough examination of entropic contributions and solvent effects. Assessment of all these contributions to the thermodynamics of ligand-protein binding is a challenging task. Although understanding the role of each contribution and methods allowing for a complete dissection of thermodynamic contributions are tasks far from being completed significant progress has been made in recent years. For instance development of high-resolution heteronuclear NMR methods allowed for assessment of the contribution from protein degrees of freedom to the intrinsic entropy of binding. The usefulness of such approach has been demonstrated in the course of this chapter on several ligand-protein examples. In addition progresses in the development of MD-related methodologies and advanced force fields enabled the application of the NMR-derived formalism on relevant time scales and the assessment of the intrinsic entropic contributions solely using computational methods. Development of QM methods allows the study of larger and larger systems while advances in ITC calorimetry allow the use of very small amounts of reagents for a single experiment. Despite this progress much remains to be done. The enthalpy-entropy compensation phenomenon seems to be .

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