関連する実験動画

Updated: Feb 14, 2026

Cell Aggregation Assays to Evaluate the Binding of the Drosophila Notch with Trans-Ligands and its Inhibition by Cis-Ligands
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Cell Aggregation Assays to Evaluate the Binding of the Drosophila Notch with Trans-Ligands and its Inhibition by Cis-Ligands

Published on: January 2, 2018

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より少ないことでより多くのことを行う:結合部位に焦点を当てて,正確でスケーラブルなリガンド自由エネルギー計算

David Alencar Araripe1,2,3, Alejandro Díaz-Holguín3, Antti Poso4

  • 1Department of Medicinal Chemistry, Photopharmacology and Imaging, Groningen Research Institute of Pharmacy (GRIP), Faculty of Science and Engineering, Antonius Deusinglaan 1, 9713 AV Groningen, The Netherlands.

Journal of chemical information and modeling
|February 13, 2026
PubMed
まとめ

QligFEP v2.1.0は,効率的な自由エネルギー干渉 (FEP) 計算を使用して,正確な薬物結合予測を提供します. このオープンソースのツールは,計算コストを削減し,薬剤発見の最適化のためにFEPにアクセスできるようにします.

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Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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Ligand Binding and Linkage00:49

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Ligand Binding and Linkage00:49

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Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
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Nuclear Binding Energy02:13

Nuclear Binding Energy

The difference between the calculated and experimentally measured masses is known as the mass defect of the atom. In the case of helium-4, the mass defect indicates a “loss” in mass of 4.0331 amu – 4.0026 amu = 0.0305 amu. The loss in mass accompanying the formation of an atom from protons, neutrons, and electrons is due to the conversion of that mass into energy that is evolved as the atom forms. The nuclear binding energy is the energy produced when the atoms’ nucleons are bound...
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