Data di Pubblicazione:
2019
Citazione:
Molecular dynamics-based approaches describing protein binding / A. Spitaleri, W. Rocchia (METHODS AND PRINCIPLES IN MEDICINAL CHEMISTRY). - In: Biomolecular Simulations in Structure-Based Drug Discovery / [a cura di] F.L. Gervasio, V. Spiwok. - [s.l] : Wiley, 2019. - ISBN 978-3-527-80685-0. - pp. 29-42 [10.1002/9783527806836.ch2]
Abstract:
Biomolecular recognition is at the heart of all biological processes that take place in living organisms. Understanding how a ligand binds to a biological receptor, how proteins interact with each other, how lipids and proteins aggregate in the cell membrane, and how these events trigger or block a wide range of biochemical reactions is of paramount importance, not only for the field of biophysics but also for other disciplines such as rational drug design. The first breakthrough in the theory of biomolecular recognition was provided by Fischer, who as early as 1894, proposed his popular lock-and-key model for ligand binding [1]. According to this model, which was originally developed in the context of enzyme catalysis, ligands involved in biological reactions fit perfectly into their targets like a key into a lock. In this process, no changes in conformations are allowed. Later, however, the lock-and-key model based on rigid body interactions between ligands and proteins was severely challenged by the conformational plasticity of macromolecules, as revealed by X-ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, and single-molecule fluorescence detection
Tipologia IRIS:
03 - Contributo in volume
Elenco autori:
A. Spitaleri, W. Rocchia
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Link al Full Text:
Titolo del libro:
Biomolecular Simulations in Structure-Based Drug Discovery