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During the course of the docking process, the ligand and the protein adjust their conformation to achieve an overall "best-fit" and this kind of conformational adjustment resulting in the overall binding is referred to as "induced-fit". [5] Molecular docking research focuses on computationally simulating the molecular recognition process.
The induced fit model is a development of the lock-and-key model and assumes that an active site is flexible and changes shape until the substrate is completely bound. This model is similar to a person wearing a glove: the glove changes shape to fit the hand. The enzyme initially has a conformation that attracts its substrate.
Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein –protein complexes are the most commonly attempted targets of such modelling, followed by protein– nucleic acid complexes.
The goal of protein–ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. [1] Pharmaceutical research employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select ...
Docking glossary Receptor or host or lock The "receiving" molecule, most commonly a protein or other biopolymer. Ligand or guest or key The complementary partner molecule which binds to the receptor. Ligands are most often small molecules but could also be another biopolymer. Docking Computational simulation of a candidate ligand binding to a ...
Pulse watches are utilised on a daily basis by a wide range of people, this is due to the vast availability and accessibility to the device. Pulse watch devices are used in the medical industry where a transcript of user's heart rate data over a period of time can be stored and automatically sent to the user's physician. [15]
A heart rate monitor (HRM) is a personal monitoring device that allows one to measure/display heart rate in real time or record the heart rate for later study. It is largely used to gather heart rate data while performing various types of physical exercise. Measuring electrical heart information is referred to as electrocardiography (ECG or EKG).
This stress response can be induced through physical exercise (usually a treadmill) or intravenous pharmacological stimulation of heart rate. [1] As the heart works progressively harder (stressed) it is monitored using an electrocardiogram (ECG) monitor. This measures the heart's electrical rhythms and broader electrophysiology. Pulse rate ...